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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:01:25 UTC

Update Date

2021-09-26 23:02:35 UTC

HMDB ID

HMDB0250874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone

Description

[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review very few articles have been published on [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). [4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 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

HMDB0250874
     RDKit          3D
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone
 38 40  0  0  0  0  0  0  0  0999 V2000
    7.6273    1.1200   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409    0.5118   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    0.5516   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    1.1812   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    1.2217   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.6213   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.6648   -0.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.1076   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.5726    0.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.9765    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.7281    2.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.6758    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.0100    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.6880    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -0.6368    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -1.4308    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9243   -1.1129   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    0.0173   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    0.8152   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.4828   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    0.1813   -0.4619 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.0048    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -0.0429    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    0.7638   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828    2.2379   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    0.8352   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    1.6447   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.7219   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    1.1711   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.3590    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -2.6756    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -2.3300    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164   -1.7200    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8653    0.3184   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    1.7120   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.1234   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.4966    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.5446    1.4201 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21  8  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
M  END


  Mrv1652309112110012D          

 23 25  0  0  0  0            999 V2000
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  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
 17 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250874

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(NC2=NC(N)=C(S2)C(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O2S/c1-22-13-9-7-12(8-10-13)19-17-20-16(18)15(23-17)14(21)11-5-3-2-4-6-11/h2-10H,18H2,1H3,(H,19,20)

> <INCHI_KEY>
IVBPIRYPDAOPPJ-UHFFFAOYSA-N

> <FORMULA>
C17H15N3O2S

> <MOLECULAR_WEIGHT>
325.39

> <EXACT_MASS>
325.088497909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75973139929923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-N2-(4-methoxyphenyl)-1,3-thiazole-2,4-diamine

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.605867144333334

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.402587581526884

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.496930087431846

> <JCHEM_PKA_STRONGEST_BASIC>
1.6603418051703058

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
91.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzoyl-N2-(4-methoxyphenyl)-1,3-thiazole-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250874
     RDKit          3D
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone
 38 40  0  0  0  0  0  0  0  0999 V2000
    7.6273    1.1200   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409    0.5118   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    0.5516   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    1.1812   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    1.2217   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.6213   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.6648   -0.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.1076   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.5726    0.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.9765    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.7281    2.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.6758    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.0100    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.6880    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -0.6368    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -1.4308    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9243   -1.1129   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    0.0173   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    0.8152   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.4828   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    0.1813   -0.4619 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.0048    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -0.0429    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    0.7638   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828    2.2379   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    0.8352   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    1.6447   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.7219   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    1.1711   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.3590    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -2.6756    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -2.3300    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164   -1.7200    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8653    0.3184   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    1.7120   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.1234   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.4966    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.5446    1.4201 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21  8  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  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       9.137   3.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.137   2.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.802  -0.885   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.048  -3.330   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       2.556  -3.330   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       2.127  -6.041   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.753  -7.448   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.595  -5.880   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.310  -7.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.842  -6.965   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.468  -5.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.563  -4.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.031  -4.473   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.477  -6.041   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0250874
HETATM    1  C1  UNL     1       7.627   1.120  -1.019  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.741   0.512  -0.116  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.371   0.552  -0.331  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.822   1.181  -1.425  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.464   1.222  -1.640  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.560   0.621  -0.751  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.180   0.665  -0.973  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.167   0.108  -0.157  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.188  -0.573   0.975  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.905  -0.977   1.528  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.907  -1.728   2.776  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.091  -0.676   0.902  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.451  -1.010   1.293  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.603  -1.688   2.363  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.614  -0.637   0.569  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.764  -1.431   0.646  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.924  -1.113  -0.027  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.989   0.017  -0.809  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.870   0.815  -0.900  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.693   0.483  -0.211  1.00  0.00           C  
HETATM   21  S1  UNL     1      -1.535   0.181  -0.462  1.00  0.00           S  
HETATM   22  C16 UNL     1       3.112  -0.005   0.338  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.501  -0.043   0.551  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.438   0.764  -2.045  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.583   2.238  -0.962  1.00  0.00           H  
HETATM   26  H3  UNL     1       8.680   0.835  -0.752  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.535   1.645  -2.110  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.059   1.722  -2.506  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.860   1.171  -1.848  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.292  -1.359   3.653  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.484  -2.676   2.710  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.737  -2.330   1.258  1.00  0.00           H  
HETATM   33  H10 UNL     1      -7.816  -1.720   0.026  1.00  0.00           H  
HETATM   34  H11 UNL     1      -7.865   0.318  -1.358  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.910   1.712  -1.516  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.832   1.123  -0.290  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.486  -0.497   1.078  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.908  -0.545   1.420  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   22
CONECT    7    8   29
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31
CONECT   12   13   21
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   36
CONECT   22   23   23   37
CONECT   23   38
END

HMDB0250874
     RDKit          3D
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone
 38 40  0  0  0  0  0  0  0  0999 V2000
    7.6273    1.1200   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409    0.5118   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    0.5516   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    1.1812   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    1.2217   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.6213   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.6648   -0.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.1076   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.5726    0.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.9765    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.7281    2.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.6758    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.0100    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.6880    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -0.6368    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -1.4308    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9243   -1.1129   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    0.0173   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    0.8152   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.4828   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    0.1813   -0.4619 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.0048    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -0.0429    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    0.7638   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828    2.2379   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    0.8352   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    1.6447   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.7219   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    1.1711   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.3590    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -2.6756    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -2.3300    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164   -1.7200    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8653    0.3184   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    1.7120   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.1234   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.4966    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.5446    1.4201 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21  8  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₅N₃O₂S

Average Molecular Weight

325.39

Monoisotopic Molecular Weight

325.088497909

IUPAC Name

5-benzoyl-N2-(4-methoxyphenyl)-1,3-thiazole-2,4-diamine

Traditional Name

5-benzoyl-N2-(4-methoxyphenyl)-1,3-thiazole-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=CC=C(NC2=NC(N)=C(S2)C(=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C17H15N3O2S/c1-22-13-9-7-12(8-10-13)19-17-20-16(18)15(23-17)14(21)11-5-3-2-4-6-11/h2-10H,18H2,1H3,(H,19,20)

InChI Key

IVBPIRYPDAOPPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Methoxyaniline
2,4,5-trisubstituted 1,3-thiazole
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Aniline or substituted anilines
Methoxybenzene
Alkyl aryl ether
1,3-thiazolamine
Monocyclic benzene moiety
Benzenoid
Imidolactam
1,3-thiazol-2-amine
Thiazole
Heteroaromatic compound
Azole
Vinylogous amide
Secondary amine
Ether
Organoheterocyclic compound
Azacycle
Amine
Primary amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organic oxide
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)

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	3.83	ALOGPS
logP	4.61	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	1.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.06 m³·mol⁻¹	ChemAxon
Polarizability	34.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	177.271	30932474
DeepCCS	[M-H]-	174.913	30932474
DeepCCS	[M-2H]-	209.128	30932474
DeepCCS	[M+Na]+	184.957	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone	COC1=CC=C(NC2=NC(N)=C(S2)C(=O)C2=CC=CC=C2)C=C1	4615.1	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone	COC1=CC=C(NC2=NC(N)=C(S2)C(=O)C2=CC=CC=C2)C=C1	3123.3	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone	COC1=CC=C(NC2=NC(N)=C(S2)C(=O)C2=CC=CC=C2)C=C1	3429.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TMS,isomer #1	COC1=CC=C(NC2=NC(N[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3270.3	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TMS,isomer #1	COC1=CC=C(NC2=NC(N[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	2913.4	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TMS,isomer #1	COC1=CC=C(NC2=NC(N[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	4068.8	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TMS,isomer #2	COC1=CC=C(N(C2=NC(N)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	3135.1	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TMS,isomer #2	COC1=CC=C(N(C2=NC(N)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	2935.2	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TMS,isomer #2	COC1=CC=C(N(C2=NC(N)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	4018.8	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TMS,isomer #1	COC1=CC=C(N(C2=NC(N[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	3089.1	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TMS,isomer #1	COC1=CC=C(N(C2=NC(N[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	2912.6	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TMS,isomer #1	COC1=CC=C(N(C2=NC(N[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	3737.3	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TMS,isomer #2	COC1=CC=C(NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3143.3	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TMS,isomer #2	COC1=CC=C(NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	2722.5	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TMS,isomer #2	COC1=CC=C(NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3850.0	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,3TMS,isomer #1	COC1=CC=C(N(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	3034.0	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,3TMS,isomer #1	COC1=CC=C(N(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	2772.6	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,3TMS,isomer #1	COC1=CC=C(N(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C)C=C1	3529.5	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TBDMS,isomer #1	COC1=CC=C(NC2=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3490.1	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TBDMS,isomer #1	COC1=CC=C(NC2=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3138.2	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TBDMS,isomer #1	COC1=CC=C(NC2=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	4122.6	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TBDMS,isomer #2	COC1=CC=C(N(C2=NC(N)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3369.1	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TBDMS,isomer #2	COC1=CC=C(N(C2=NC(N)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3108.1	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,1TBDMS,isomer #2	COC1=CC=C(N(C2=NC(N)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	4054.4	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TBDMS,isomer #1	COC1=CC=C(N(C2=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3541.5	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TBDMS,isomer #1	COC1=CC=C(N(C2=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3280.8	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TBDMS,isomer #1	COC1=CC=C(N(C2=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3862.1	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TBDMS,isomer #2	COC1=CC=C(NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3594.6	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TBDMS,isomer #2	COC1=CC=C(NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3396.2	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,2TBDMS,isomer #2	COC1=CC=C(NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)C=C1	3927.5	Standard polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,3TBDMS,isomer #1	COC1=CC=C(N(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3659.7	Semi standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,3TBDMS,isomer #1	COC1=CC=C(N(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3442.3	Standard non polar	33892256
[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone,3TBDMS,isomer #1	COC1=CC=C(N(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)C3=CC=CC=C3)S2)[Si](C)(C)C(C)(C)C)C=C1	3735.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1922000000-982fb21d2823604bf169	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 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 - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 10V, Positive-QTOF	splash10-004i-0009000000-7786cd9d0e27eb516eb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 20V, Positive-QTOF	splash10-004i-0019000000-fae7a9bf75617e8a0c15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 40V, Positive-QTOF	splash10-0pbc-3941000000-f5bbed6bc90fe8ae0cbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 10V, Negative-QTOF	splash10-00di-0009000000-1dc1d2019aa1fe504e12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 20V, Negative-QTOF	splash10-006t-3937000000-dbcb33f2d65c3545fdaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone 40V, Negative-QTOF	splash10-004j-4930000000-bfa7a1a2a69566cbd786	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

352841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

398017

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 [4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone (HMDB0250874)

MOL for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

3D MOL for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

3D SDF for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

3D-SDF for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

PDB for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

3D PDB for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

SMILES for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

INCHI for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

Structure for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

3D Structure for HMDB0250874 ([4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra