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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:02:59 UTC

Update Date

2021-09-26 23:03:47 UTC

HMDB ID

HMDB0251659

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole

Description

E3040, also known as e-3040 or E3040 sulfate, 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 a significant number of articles have been published on E3040. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole 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

HMDB0251659
     RDKit          3D
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.9321    3.4188   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    3.1210   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.7792    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.2885    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.0072    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.6229    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    0.2072    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.8389    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    2.1210   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    2.6604   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.9201   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.6807   -1.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1484   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -1.9869    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.6789    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -2.8255    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -4.1947    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -2.1829   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -2.9828   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.8061    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    0.3385   -0.3884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    4.1962    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    2.5400   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    3.8143   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    3.8771    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.0372    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.2958    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.7477    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    3.6652   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    2.3343   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.8734   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.8917    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -3.7176    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -2.2113    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -4.8127    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -2.3653   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -3.6198   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -3.6735    0.2152 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  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21  3  1  0
 20  5  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
M  END


  Mrv1652309112111032D          

 21 23  0  0  0  0            999 V2000
    2.7845    0.6979    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    0.6979    0.0000 C   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    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   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
    0.6411   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251659

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=NC2=C(S1)C(C)=C(O)C(C)=C2CC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)

> <INCHI_KEY>
IONAQTGMWFXHIX-UHFFFAOYSA-N

> <FORMULA>
C16H17N3OS

> <MOLECULAR_WEIGHT>
299.39

> <EXACT_MASS>
299.109233353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.45304621433672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dimethyl-2-(methylamino)-4-[(pyridin-3-yl)methyl]-1,3-benzothiazol-6-ol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.867898954666667

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.637147148458556

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.68466840784512

> <JCHEM_PKA_STRONGEST_BASIC>
5.50066686447404

> <JCHEM_POLAR_SURFACE_AREA>
58.040000000000006

> <JCHEM_REFRACTIVITY>
86.43939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251659
     RDKit          3D
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.9321    3.4188   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    3.1210   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.7792    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.2885    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.0072    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.6229    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    0.2072    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.8389    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    2.1210   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    2.6604   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.9201   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.6807   -1.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1484   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -1.9869    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.6789    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -2.8255    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -4.1947    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -2.1829   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -2.9828   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.8061    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    0.3385   -0.3884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    4.1962    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    2.5400   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    3.8143   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    3.8771    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.0372    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.2958    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.7477    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    3.6652   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    2.3343   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.8734   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.8917    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -3.7176    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -2.2113    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -4.8127    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -2.3653   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -3.6198   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -3.6735    0.2152 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  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21  3  1  0
 20  5  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 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       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -0.268   4.089   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -2.713   2.843   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -1.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197  -2.547   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.137  -3.317   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.471  -2.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.471  -1.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.137  -0.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    4                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    3   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0251659
HETATM    1  C1  UNL     1      -3.932   3.419  -0.536  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.616   3.121  -0.038  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.136   1.779   0.053  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.002   1.288   0.464  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.770   0.007   0.462  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.422  -0.623   0.888  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.561   0.207   1.377  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.343   0.839   0.324  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.106   2.121  -0.105  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.900   2.660  -1.127  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.908   1.920  -1.702  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.124   0.681  -1.275  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.360   0.148  -0.284  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.512  -1.987   0.826  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.750  -2.679   1.267  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.505  -2.825   0.364  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.431  -4.195   0.294  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.670  -2.183  -0.050  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.806  -2.983  -0.555  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.776  -0.806   0.007  1.00  0.00           C  
HETATM   21  S1  UNL     1      -2.991   0.339  -0.388  1.00  0.00           S  
HETATM   22  H1  UNL     1      -4.450   4.196   0.065  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.597   2.540  -0.552  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.906   3.814  -1.588  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.985   3.877   0.266  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.044   1.037   1.982  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.167  -0.296   2.149  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.344   2.748   0.302  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.729   3.665  -1.477  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.532   2.334  -2.501  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.631  -0.873  -0.018  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.416  -2.892   0.396  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.489  -3.718   1.644  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.237  -2.211   2.116  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.292  -4.813   0.529  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.630  -2.365  -0.902  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.464  -3.620  -1.416  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.200  -3.674   0.215  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25
CONECT    3    4    4   21
CONECT    4    5
CONECT    5    6    6   20
CONECT    6    7   14
CONECT    7    8   26   27
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13
CONECT   13   31
CONECT   14   15   16   16
CONECT   15   32   33   34
CONECT   16   17   18
CONECT   17   35
CONECT   18   19   20   20
CONECT   19   36   37   38
CONECT   20   21
END

HMDB0251659
     RDKit          3D
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.9321    3.4188   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    3.1210   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.7792    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.2885    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.0072    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.6229    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    0.2072    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.8389    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    2.1210   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    2.6604   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.9201   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.6807   -1.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1484   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -1.9869    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.6789    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -2.8255    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -4.1947    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -2.1829   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -2.9828   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.8061    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    0.3385   -0.3884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    4.1962    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    2.5400   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    3.8143   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    3.8771    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.0372    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.2958    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.7477    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    3.6652   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    2.3343   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.8734   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.8917    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -3.7176    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -2.2113    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -4.8127    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -2.3653   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -3.6198   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -3.6735    0.2152 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  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21  3  1  0
 20  5  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl) benzothiazole	ChEBI
e-3040	ChEBI
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole	MeSH
e3040 Sulfate	MeSH

Chemical Formula

C₁₆H₁₇N₃OS

Average Molecular Weight

299.39

Monoisotopic Molecular Weight

299.109233353

IUPAC Name

5,7-dimethyl-2-(methylamino)-4-[(pyridin-3-yl)methyl]-1,3-benzothiazol-6-ol

Traditional Name

5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol

CAS Registry Number

Not Available

SMILES

CNC1=NC2=C(S1)C(C)=C(O)C(C)=C2CC1=CN=CC=C1

InChI Identifier

InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)

InChI Key

IONAQTGMWFXHIX-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
Secondary aliphatic/aromatic amine
Pyridine
Benzenoid
1,3-thiazol-2-amine
Azole
Thiazole
Heteroaromatic compound
Secondary amine
Azacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiazoles (CHEBI:4732 )

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	3.19	ALOGPS
logP	3.87	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.04 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.44 m³·mol⁻¹	ChemAxon
Polarizability	32.45 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]+	169.518	30932474
DeepCCS	[M-H]-	167.16	30932474
DeepCCS	[M-2H]-	200.48	30932474
DeepCCS	[M+Na]+	175.707	30932474
AllCCS	[M+H]+	169.4	32859911
AllCCS	[M+H-H2O]+	165.9	32859911
AllCCS	[M+NH4]+	172.7	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	174.4	32859911
AllCCS	[M+Na-2H]-	174.0	32859911
AllCCS	[M+HCOO]-	173.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole	CNC1=NC2=C(S1)C(C)=C(O)C(C)=C2CC1=CN=CC=C1	4150.8	Standard polar	33892256
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole	CNC1=NC2=C(S1)C(C)=C(O)C(C)=C2CC1=CN=CC=C1	2748.1	Standard non polar	33892256
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole	CNC1=NC2=C(S1)C(C)=C(O)C(C)=C2CC1=CN=CC=C1	2925.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(C)=C2SC(N(C)[Si](C)(C)C)=NC2=C1CC1=CC=CN=C1	2815.4	Semi standard non polar	33892256
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(C)=C2SC(N(C)[Si](C)(C)C)=NC2=C1CC1=CC=CN=C1	2687.8	Standard non polar	33892256
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(C)=C2SC(N(C)[Si](C)(C)C)=NC2=C1CC1=CC=CN=C1	3205.2	Standard polar	33892256
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(C)=C2SC(N(C)[Si](C)(C)C(C)(C)C)=NC2=C1CC1=CC=CN=C1	3167.9	Semi standard non polar	33892256
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(C)=C2SC(N(C)[Si](C)(C)C(C)(C)C)=NC2=C1CC1=CC=CN=C1	3098.4	Standard non polar	33892256
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(C)=C2SC(N(C)[Si](C)(C)C(C)(C)C)=NC2=C1CC1=CC=CN=C1	3426.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7j-0090000000-56ed3b55f04839c16263	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole 10V, Positive-QTOF	splash10-0udi-0009000000-f2ad7360c7ede1d6b6c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole 20V, Positive-QTOF	splash10-0udi-0019000000-0a2f990e16dfd2d63ae4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole 40V, Positive-QTOF	splash10-00kf-6390000000-379b059e219e96bf172e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole 10V, Negative-QTOF	splash10-0002-0090000000-963352ad9338228aa98e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole 20V, Negative-QTOF	splash10-014i-0090000000-dc10ee71162646467d75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole 40V, Negative-QTOF	splash10-004i-1690000000-17a0bf020d86fe0d043c	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

391538

KEGG Compound ID

C11593

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443292

PDB ID

Not Available

ChEBI ID

4732

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-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole (HMDB0251659)

MOL for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

3D MOL for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

3D SDF for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

3D-SDF for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

PDB for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

3D PDB for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

SMILES for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

INCHI for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

Structure for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

3D Structure for HMDB0251659 (6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra