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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:03:03 UTC

Update Date

2021-09-26 22:53:03 UTC

HMDB ID

HMDB0244929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol

Description

2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol, also known as (11C)6-OH-bta-1 or ((11)C)pib, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-(methylamino)phenyl)benzo[d]thiazol-6-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 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

HMDB0244929
     RDKit          3D
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.8605    0.5403    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -0.1545   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.0781   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.7305   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.6610   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.0413   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    0.0697    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -0.4857   -0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.3458   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.8894   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.6778   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.0788    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.2787    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.6122    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.4025    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.8581    1.2428 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.6911    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.6183    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    0.1083    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    0.3719    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    1.6213    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.6746   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.2780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.1691   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -1.4975   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -1.1118   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.1265    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    1.2078    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    1.2456    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    1.1347    1.4140 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  7  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
M  END

  Mrv1652309112100032D          

 18 20  0  0  0  0            999 V2000
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  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
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244929

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3

> <INCHI_KEY>
ZQAQXZBSGZUUNL-UHFFFAOYSA-N

> <FORMULA>
C14H12N2OS

> <MOLECULAR_WEIGHT>
256.32

> <EXACT_MASS>
256.067034188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.123494925970476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.307454820333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.227343260816161

> <JCHEM_PKA_STRONGEST_BASIC>
3.651151228305502

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
84.405

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pittsburgh compound B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244929
     RDKit          3D
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.8605    0.5403    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -0.1545   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.0781   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.7305   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.6610   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.0413   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    0.0697    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -0.4857   -0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.3458   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.8894   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.6778   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.0788    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.2787    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.6122    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.4025    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.8581    1.2428 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.6911    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.6183    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    0.1083    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    0.3719    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    1.6213    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.6746   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.2780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.1691   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -1.4975   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -1.1118   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.1265    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    1.2078    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    1.2456    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    1.1347    1.4140 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  7  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  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      -8.103  -2.637   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.333  -1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+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   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0244929
HETATM    1  C1  UNL     1       5.860   0.540   0.460  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.019  -0.154  -0.506  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.619  -0.078  -0.334  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.803  -0.731  -1.240  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.455  -0.661  -1.081  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.889   0.041  -0.043  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.590   0.070   0.063  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.492  -0.486  -0.700  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.761  -0.346  -0.442  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.822  -0.889  -1.181  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.117  -0.678  -0.819  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.474   0.079   0.289  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.788   0.279   0.635  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.433   0.612   1.013  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.104   0.402   0.653  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.562   0.858   1.243  1.00  0.00           S  
HETATM   17  C13 UNL     1       1.667   0.691   0.861  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.031   0.618   0.696  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.597   0.108   1.457  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.944   0.372   0.227  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.604   1.621   0.426  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.449  -0.675  -1.275  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.229  -1.278  -2.049  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.816  -1.169  -1.787  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.653  -1.497  -2.066  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.946  -1.112  -1.409  1.00  0.00           H  
HETATM   27  H9  UNL     1      -7.510  -0.126   0.081  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.630   1.208   1.881  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.238   1.246   1.680  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.663   1.135   1.414  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22
CONECT    3    4    4   18
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   17
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   14
CONECT   13   27
CONECT   14   15   15   28
CONECT   15   16
CONECT   17   18   18   29
CONECT   18   30
END

HMDB0244929
     RDKit          3D
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.8605    0.5403    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -0.1545   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.0781   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.7305   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.6610   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.0413   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    0.0697    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -0.4857   -0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.3458   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.8894   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.6778   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.0788    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.2787    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.6122    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.4025    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.8581    1.2428 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.6911    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.6183    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    0.1083    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    0.3719    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    1.6213    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.6746   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.2780   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.1691   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -1.4975   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -1.1118   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.1265    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    1.2078    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    1.2456    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    1.1347    1.4140 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  7  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
((11)C)PIB	HMDB
11C-PIB	HMDB
N-Methyl-(11C)2-(4'-(methylamino)phenyl)-6-hydroxybenzothiazole	HMDB
N-Methyl-2-(4'-methylaminophenyl)-6-hydroxybenzothiazole	HMDB
PIB benzothiazole	HMDB
Pittsburgh compound b	HMDB
(11C)6-OH-BTA-1	HMDB
2-(4'-(Methylamino)phenyl)-6-hydroxybenzothiazole	HMDB
6-OH-BTA-1	HMDB

Chemical Formula

C₁₄H₁₂N₂OS

Average Molecular Weight

256.32

Monoisotopic Molecular Weight

256.067034188

IUPAC Name

2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

Traditional Name

pittsburgh compound B

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2

InChI Identifier

InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3

InChI Key

ZQAQXZBSGZUUNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Phenylalkylamine
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Thiazole
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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)

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	4.11	ALOGPS
logP	3.31	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	3.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.4 m³·mol⁻¹	ChemAxon
Polarizability	28.12 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]+	161.298	30932474
DeepCCS	[M-H]-	158.94	30932474
DeepCCS	[M-2H]-	191.826	30932474
DeepCCS	[M+Na]+	167.391	30932474
AllCCS	[M+H]+	159.7	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	162.9	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	157.0	32859911
AllCCS	[M+Na-2H]-	156.4	32859911
AllCCS	[M+HCOO]-	155.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol	CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2	3757.4	Standard polar	33892256
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol	CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2	2785.1	Standard non polar	33892256
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol	CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2	2944.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TMS,isomer #1	CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C)C=C3S2)C=C1)[Si](C)(C)C	2834.0	Semi standard non polar	33892256
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TMS,isomer #1	CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C)C=C3S2)C=C1)[Si](C)(C)C	2930.5	Standard non polar	33892256
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TMS,isomer #1	CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C)C=C3S2)C=C1)[Si](C)(C)C	2911.4	Standard polar	33892256
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TBDMS,isomer #1	CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3S2)C=C1)[Si](C)(C)C(C)(C)C	3271.8	Semi standard non polar	33892256
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TBDMS,isomer #1	CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3S2)C=C1)[Si](C)(C)C(C)(C)C	3354.6	Standard non polar	33892256
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TBDMS,isomer #1	CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3S2)C=C1)[Si](C)(C)C(C)(C)C	3129.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-0490000000-283f6a0b4c49ba17e386	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 10V, Positive-QTOF	splash10-0a4i-0090000000-afb8ecd57226e48f45b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 20V, Positive-QTOF	splash10-0a4i-0090000000-afb8ecd57226e48f45b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 40V, Positive-QTOF	splash10-056r-6980000000-93ff1b19e4459e292371	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 10V, Negative-QTOF	splash10-0a4i-0090000000-0734a81fccc07b4dee2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 20V, Negative-QTOF	splash10-0a4i-0190000000-c82feb49a5677d4a8b35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 40V, Negative-QTOF	splash10-0ufu-1930000000-cfcc0350058918fc2639	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

8346992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10171487

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-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol (HMDB0244929)

MOL for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

3D MOL for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

3D SDF for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

3D-SDF for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

PDB for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

3D PDB for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

SMILES for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

INCHI for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

Structure for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

3D Structure for HMDB0244929 (2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra