Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:18:10 UTC

Update Date

2021-09-26 23:01:41 UTC

HMDB ID

HMDB0250300

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime

Description

6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime, also known as citco CPD, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde o-(3,4-dichlorobenzyl)oxime is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 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


  Mrv1652309112109182D          

 27 30  0  0  0  0            999 V2000
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -0.2549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 15  8  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END

HMDB0250300
     RDKit          3D
6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorob...
 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.2277    3.6574   -1.8760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.3092   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    1.8647   -1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.8064   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    0.1614   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.9347    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -2.1492    0.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -2.8726    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -4.3806    2.1289 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -4.1092    2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -2.8336    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.2222    1.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -1.0017    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.1331    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    1.2741    0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.3160    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.4137   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.2707   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.1436   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.9335   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -0.8841   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -2.2922   -0.9188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.2475   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.3018    0.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.3262   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.6157    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    1.6689   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    2.3601   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.4799   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -4.7713    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.3985    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.0331    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    3.3912   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    2.3670   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0954   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -1.8049   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.2475    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.1268    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.0430    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 13  6  2  0
 25 18  1  0
 12  8  1  0
  3 28  1  0
  4 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  0
 20 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
M  END


  Mrv1652309112109182D          

 27 30  0  0  0  0            999 V2000
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -0.2549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 15  8  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250300

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)C1=C(C=NOCC2=CC(Cl)=C(Cl)C=C2)N2C=CSC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2

> <INCHI_KEY>
ZQWBOKJVVYNKTL-UHFFFAOYSA-N

> <FORMULA>
C19H12Cl3N3OS

> <MOLECULAR_WEIGHT>
436.74

> <EXACT_MASS>
434.9766663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2671228800823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene}[(3,4-dichlorophenyl)methoxy]amine

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
6.3828775533333335

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6826660957634028

> <JCHEM_POLAR_SURFACE_AREA>
38.89

> <JCHEM_REFRACTIVITY>
122.06909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene}[(3,4-dichlorophenyl)methoxy]amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250300
     RDKit          3D
6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorob...
 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.2277    3.6574   -1.8760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.3092   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    1.8647   -1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.8064   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    0.1614   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.9347    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -2.1492    0.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -2.8726    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -4.3806    2.1289 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -4.1092    2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -2.8336    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.2222    1.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -1.0017    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.1331    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    1.2741    0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.3160    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.4137   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.2707   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.1436   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.9335   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -0.8841   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -2.2922   -0.9188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.2475   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.3018    0.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.3262   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.6157    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    1.6689   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    2.3601   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.4799   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -4.7713    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.3985    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.0331    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    3.3912   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    2.3670   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0954   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -1.8049   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.2475    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.1268    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.0430    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 13  6  2  0
 25 18  1  0
 12  8  1  0
  3 28  1  0
  4 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  0
 20 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  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      -0.845  -1.810   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.385  -1.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.155  -0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.385   0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.845   0.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.075  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       5.299  -1.722   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.370  -1.722   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.924   3.379   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.449   4.844   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.479   5.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.003   7.453   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.497   7.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.021   9.238   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.034   8.597   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       1.575  11.847   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      -0.486   9.558   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      -4.695  -0.476   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13    7                                                       
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27    3                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0250300
HETATM    1 CL1  UNL     1      -5.228   3.657  -1.876  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -4.308   2.309  -1.203  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.158   1.865  -1.821  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.447   0.806  -1.280  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.836   0.161  -0.134  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.118  -0.935   0.504  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.665  -2.149   0.836  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.689  -2.873   1.416  1.00  0.00           C  
HETATM    9  S1  UNL     1      -1.339  -4.381   2.129  1.00  0.00           S  
HETATM   10  C7  UNL     1       0.304  -4.109   2.502  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.490  -2.834   2.041  1.00  0.00           C  
HETATM   12  N2  UNL     1      -0.540  -2.222   1.491  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.810  -1.002   0.918  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.112   0.133   0.790  1.00  0.00           C  
HETATM   15  N3  UNL     1      -0.177   1.274   0.325  1.00  0.00           N  
HETATM   16  O1  UNL     1       0.676   2.316   0.209  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.635   2.414  -0.850  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.578   1.271  -0.840  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.254   0.144  -1.543  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.094  -0.933  -1.561  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.283  -0.884  -0.862  1.00  0.00           C  
HETATM   22 CL2  UNL     1       5.322  -2.292  -0.919  1.00  0.00          CL  
HETATM   23  C16 UNL     1       4.617   0.247  -0.151  1.00  0.00           C  
HETATM   24 CL3  UNL     1       6.144   0.302   0.743  1.00  0.00          CL  
HETATM   25  C17 UNL     1       3.781   1.326  -0.130  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.997   0.616   0.482  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.708   1.669  -0.053  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.828   2.360  -2.730  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.570   0.480  -1.811  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.042  -4.771   2.987  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.518  -2.399   2.167  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.132  -0.033   1.126  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.180   3.391  -0.757  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.051   2.367  -1.790  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.322   0.095  -2.096  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.821  -1.805  -2.118  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.007   2.247   0.423  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.324   0.127   1.381  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.620   2.043   0.410  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   27
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   26
CONECT    6    7   13   13
CONECT    7    8    8
CONECT    8    9   12
CONECT    9   10
CONECT   10   11   11   30
CONECT   11   12   31
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16
CONECT   16   17
CONECT   17   18   33   34
CONECT   18   19   19   25
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   22   23
CONECT   23   24   25   25
CONECT   25   37
CONECT   26   27   27   38
CONECT   27   39
END

HMDB0250300
     RDKit          3D
6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorob...
 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.2277    3.6574   -1.8760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.3092   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    1.8647   -1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.8064   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    0.1614   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.9347    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -2.1492    0.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -2.8726    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -4.3806    2.1289 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -4.1092    2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -2.8336    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.2222    1.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -1.0017    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.1331    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    1.2741    0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.3160    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.4137   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.2707   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.1436   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.9335   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -0.8841   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -2.2922   -0.9188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.2475   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.3018    0.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.3262   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.6157    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    1.6689   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    2.3601   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.4799   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -4.7713    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.3985    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.0331    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    3.3912   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    2.3670   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0954   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -1.8049   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.2475    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.1268    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.0430    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 13  6  2  0
 25 18  1  0
 12  8  1  0
  3 28  1  0
  4 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  0
 20 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(4-Chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime	MeSH
6-(4-Chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde-O-(3,4-dichlorobenzyl)oxime	MeSH
CITCO CPD	MeSH

Chemical Formula

C₁₉H₁₂Cl₃N₃OS

Average Molecular Weight

436.74

Monoisotopic Molecular Weight

434.9766663

IUPAC Name

{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene}[(3,4-dichlorophenyl)methoxy]amine

Traditional Name

{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene}[(3,4-dichlorophenyl)methoxy]amine

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(C=C1)C1=C(C=NOCC2=CC(Cl)=C(Cl)C=C2)N2C=CSC2=N1

InChI Identifier

InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2

InChI Key

ZQWBOKJVVYNKTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

4-phenylimidazole
5-phenylimidazole
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Thiazole
Azacycle
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	5.86	ALOGPS
logP	6.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	2.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.07 m³·mol⁻¹	ChemAxon
Polarizability	43.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.29	30932474
DeepCCS	[M-H]-	192.932	30932474
DeepCCS	[M-2H]-	227.028	30932474
DeepCCS	[M+Na]+	202.301	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime	ClC1=CC=C(C=C1)C1=C(C=NOCC2=CC(Cl)=C(Cl)C=C2)N2C=CSC2=N1	4641.0	Standard polar	33892256
6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime	ClC1=CC=C(C=C1)C1=C(C=NOCC2=CC(Cl)=C(Cl)C=C2)N2C=CSC2=N1	3438.0	Standard non polar	33892256
6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime	ClC1=CC=C(C=C1)C1=C(C=NOCC2=CC(Cl)=C(Cl)C=C2)N2C=CSC2=N1	3763.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1910100000-2a6c061d763adc2a79cd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 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 - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 10V, Positive-QTOF	splash10-000i-0000900000-5d786ca7688869babb89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 20V, Positive-QTOF	splash10-000i-0110900000-ec8b928deb31fd2329bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 40V, Positive-QTOF	splash10-03di-1692000000-23dc864d2a3136ebae78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 10V, Negative-QTOF	splash10-001i-0000900000-2ecf64924fce8749d701	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 20V, Negative-QTOF	splash10-001i-3080900000-3b5fec1436f43802d6cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime 40V, Negative-QTOF	splash10-001i-9271000000-dbdfda48501ad91bf768	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

2980649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3751173

PDB ID

Not Available

ChEBI ID

92928

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 6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime (HMDB0250300)

MOL for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

3D MOL for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

3D SDF for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

3D-SDF for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

PDB for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

3D PDB for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

SMILES for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

INCHI for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

Structure for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

3D Structure for HMDB0250300 (6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra