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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:23:34 UTC

Update Date

2021-09-26 23:05:06 UTC

HMDB ID

HMDB0252482

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester

Description

2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester, also known as 3-(4-chlorophenyl)-2-(2,4-dichlorobenzoylimino)-5-(methoxycarbonylmethylene)-1,3-thiazolidin-4-one, belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[3-(4-chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112112232D          

 29 31  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.0735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  1  0  0  0  0
  6 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0252482
     RDKit          3D
2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylide...
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8587   -4.4371   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -3.0473   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -2.1091   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -2.5249   -1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -0.6809   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.2045   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.1172    0.5156 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.1644    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.0614   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -1.3498   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.3986   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.4864   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.2410   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -1.3786   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -1.7758   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051   -1.9700    0.0712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294   -2.0297    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -1.8825    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.1998    2.4856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.3624    0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    2.6451    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    3.7938    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    5.0388    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    5.1549    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    6.7382    0.9794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    4.0326    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.7878    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.1801   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.0789   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -4.7979   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -5.0407    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -4.5936    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.0277   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.9353   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.1852   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -2.3419    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    3.7744    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    5.8777    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    4.1435    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.9888    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28  6  1  0
 18 12  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 22 37  1  0
 23 38  1  0
 26 39  1  0
 27 40  1  0
M  END


  Mrv1652309112112232D          

 29 31  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.0735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  1  0  0  0  0
  6 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252482

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C=C1SC(=NC(=O)C2=C(Cl)C=C(Cl)C=C2)N(C1=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H11Cl3N2O4S/c1-28-16(25)9-15-18(27)24(12-5-2-10(20)3-6-12)19(29-15)23-17(26)13-7-4-11(21)8-14(13)22/h2-9H,1H3

> <INCHI_KEY>
SDGLYCKTPKZBGI-UHFFFAOYSA-N

> <FORMULA>
C19H11Cl3N2O4S

> <MOLECULAR_WEIGHT>
469.72

> <EXACT_MASS>
467.9505111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
44.288087195561424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[3-(4-chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.149295251

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.990614278475745

> <JCHEM_POLAR_SURFACE_AREA>
76.04

> <JCHEM_REFRACTIVITY>
113.7194

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [3-(4-chlorophenyl)-2-(2,4-dichlorobenzoylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252482
     RDKit          3D
2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylide...
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8587   -4.4371   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -3.0473   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -2.1091   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -2.5249   -1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -0.6809   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.2045   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.1172    0.5156 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.1644    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.0614   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -1.3498   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.3986   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.4864   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.2410   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -1.3786   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -1.7758   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051   -1.9700    0.0712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294   -2.0297    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -1.8825    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.1998    2.4856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.3624    0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    2.6451    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    3.7938    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    5.0388    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    5.1549    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    6.7382    0.9794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    4.0326    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.7878    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.1801   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.0789   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -4.7979   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -5.0407    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -4.5936    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.0277   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.9353   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.1852   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -2.3419    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    3.7744    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    5.8777    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    4.1435    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.9888    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28  6  1  0
 18 12  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 22 37  1  0
 23 38  1  0
 26 39  1  0
 27 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.778  -7.011   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.499  -4.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.031  -4.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.657  -2.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.752  -1.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.221  -1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.594  -3.112   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -4.379  -0.137   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0      -4.936  -5.443   0.000  0.00  0.00          Cl+0
HETATM   22  S   UNK     0       0.088  -3.215   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       5.724  -9.663   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   15                                                            
CONECT   22   10    6                                                       
CONECT   23    9   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0252484
HETATM    1  C1  UNL     1       6.080  -1.296  -0.541  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.672  -1.421  -0.495  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.030  -2.622  -0.435  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.761  -3.668  -0.428  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.595  -2.686  -0.383  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.754  -1.702  -0.391  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.058  -1.935  -0.315  1.00  0.00           S  
HETATM    8  C5  UNL     1      -0.327  -0.331   0.512  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.284  -0.050   1.328  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.237  -1.070   1.631  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.082  -1.817   2.634  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.381  -1.225   0.765  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.800  -2.471   0.291  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.898  -2.542  -0.533  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.604  -1.415  -0.910  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -7.007  -1.525  -1.962  1.00  0.00          CL  
HETATM   17  C11 UNL     1      -5.184  -0.188  -0.437  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.082  -0.081   0.394  1.00  0.00           C  
HETATM   19 CL2  UNL     1      -3.552   1.479   0.985  1.00  0.00          CL  
HETATM   20  N2  UNL     1       0.754   0.460   0.028  1.00  0.00           N  
HETATM   21  C13 UNL     1       0.680   1.913   0.056  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.378   2.622  -0.450  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.448   3.993  -0.434  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.594   4.724   0.117  1.00  0.00           C  
HETATM   25 CL3  UNL     1       0.472   6.469   0.112  1.00  0.00          CL  
HETATM   26  C17 UNL     1       1.667   4.042   0.633  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.713   2.648   0.605  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.854  -0.271  -0.451  1.00  0.00           C  
HETATM   29  O4  UNL     1       2.888   0.327  -0.918  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.360  -1.500  -1.612  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.380  -0.294  -0.232  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.543  -2.054   0.143  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.182  -3.709  -0.331  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.242  -3.344   0.598  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.228  -3.503  -0.903  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.730   0.725  -0.720  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.201   2.079  -0.877  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.295   4.530  -0.844  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.478   4.599   1.066  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.560   2.108   1.011  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   33
CONECT    6    7   28
CONECT    7    8
CONECT    8    9    9   20
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   18
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   17
CONECT   17   18   18   36
CONECT   18   19
CONECT   20   21   28
CONECT   21   22   22   27
CONECT   22   23   37
CONECT   23   24   24   38
CONECT   24   25   26
CONECT   26   27   27   39
CONECT   27   40
CONECT   28   29   29
END

HMDB0252482
     RDKit          3D
2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylide...
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8587   -4.4371   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -3.0473   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -2.1091   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -2.5249   -1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -0.6809   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.2045   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.1172    0.5156 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.1644    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.0614   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -1.3498   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.3986   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.4864   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.2410   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -1.3786   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -1.7758   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051   -1.9700    0.0712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294   -2.0297    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -1.8825    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.1998    2.4856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.3624    0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    2.6451    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    3.7938    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    5.0388    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    5.1549    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    6.7382    0.9794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    4.0326    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.7878    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.1801   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.0789   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -4.7979   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -5.0407    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -4.5936    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.0277   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.9353   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.1852   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -2.3419    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    3.7744    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    5.8777    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    4.1435    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.9888    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28  6  1  0
 18 12  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 22 37  1  0
 23 38  1  0
 26 39  1  0
 27 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetate, methyl ester	Generator
3-(4-Chlorophenyl)-2-(2,4-dichlorobenzoylimino)-5-(methoxycarbonylmethylene)-1,3-thiazolidin-4-one	HMDB

Chemical Formula

C₁₉H₁₁Cl₃N₂O₄S

Average Molecular Weight

469.72

Monoisotopic Molecular Weight

467.9505111

IUPAC Name

methyl 2-[3-(4-chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

Traditional Name

methyl [3-(4-chlorophenyl)-2-(2,4-dichlorobenzoylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C=C1SC(=NC(=O)C2=C(Cl)C=C(Cl)C=C2)N(C1=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H11Cl3N2O4S/c1-28-16(25)9-15-18(27)24(12-5-2-10(20)3-6-12)19(29-15)23-17(26)13-7-4-11(21)8-14(13)22/h2-9H,1H3

InChI Key

SDGLYCKTPKZBGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoyl
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Thiazolidine
Carboxylic acid ester
Isothiourea
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.12	ALOGPS
logP	5.15	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.72 m³·mol⁻¹	ChemAxon
Polarizability	44.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.069	30932474
DeepCCS	[M-H]-	202.712	30932474
DeepCCS	[M-2H]-	235.953	30932474
DeepCCS	[M+Na]+	211.18	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.6636 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.42 minutes	32390414

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fl0-2900300000-6380de019464af21f1cd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester 10V, Positive-QTOF	splash10-014i-0020900000-5333c8adc176eebe3bd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester 20V, Positive-QTOF	splash10-014i-0000900000-8b5def3e0a24ab96745a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester 40V, Positive-QTOF	splash10-0fe0-1692200000-7666171dd460fee44a85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester 10V, Negative-QTOF	splash10-014l-0060900000-c2db67b32d0698f0ee5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester 20V, Negative-QTOF	splash10-0296-0090500000-6f2f93d8f633c65a2cb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester 40V, Negative-QTOF	splash10-001i-9422700000-14208e171380d103b5d6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62775139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54299595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester (HMDB0252482)

MOL for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D MOL for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D SDF for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D-SDF for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

PDB for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D PDB for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

SMILES for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

INCHI for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

Structure for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D Structure for HMDB0252482 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra