Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:45:53 UTC

Update Date

2021-09-26 22:54:19 UTC

HMDB ID

HMDB0245710

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline

Description

4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 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 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 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

HMDB0245710
     RDKit          3D
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.9290    1.3266    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.4658    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    0.6506    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -0.1551   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.0323   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.6345   -0.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.3223   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.9482   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -0.5317   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -1.1758   -1.3652 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    0.5047    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.1294    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    0.7148    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.1769    0.8945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.1341   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.3454   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.5201   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -0.7313   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    0.6802    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.8617    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.0629    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4305    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -1.7804   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.7674    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.9479    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.7667   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.1307   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    0.0306    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -1.6060   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 14  5  1  0
 13  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  8 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
 18 29  1  0
M  END


  Mrv1533004241521512D          

 18 20  0  0  0  0            999 V2000
   -3.1034   -2.1269    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
   -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
   -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   -1.5229    0.0000 F   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
  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
  6  8  1  0  0  0  0
  8  9  2  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245710

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H11FN2S/c1-8-6-9(2-4-11(8)16)14-17-12-7-10(15)3-5-13(12)18-14/h2-7H,16H2,1H3

> <INCHI_KEY>
IFWLHIIUGSEKKE-UHFFFAOYSA-N

> <FORMULA>
C14H11FN2S

> <MOLECULAR_WEIGHT>
258.31

> <EXACT_MASS>
258.062697699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.016959690794796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.965439386333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.893195953968126

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
82.1883

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245710
     RDKit          3D
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.9290    1.3266    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.4658    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    0.6506    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -0.1551   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.0323   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.6345   -0.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.3223   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.9482   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -0.5317   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -1.1758   -1.3652 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    0.5047    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.1294    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    0.7148    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.1769    0.8945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.1341   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.3454   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.5201   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -0.7313   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    0.6802    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.8617    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.0629    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4305    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -1.7804   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.7674    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.9479    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.7667   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.1307   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    0.0306    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -1.6060   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 14  5  1  0
 13  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  8 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
 18 29  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.793  -3.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+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      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0       5.198  -2.843   0.000  0.00  0.00           F+0
HETATM   18  N   UNK     0      -7.333  -1.303   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15                                                            
CONECT   18    3                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0245710
HETATM    1  C1  UNL     1      -3.929   1.327   1.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.005   0.466   0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.636   0.651   0.645  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.797  -0.155  -0.082  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.671   0.032  -0.013  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.622  -0.635  -0.630  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.871  -0.322  -0.443  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.986  -0.948  -1.036  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.240  -0.532  -0.761  1.00  0.00           C  
HETATM   10  F1  UNL     1       6.291  -1.176  -1.365  1.00  0.00           F  
HETATM   11  C9  UNL     1       5.531   0.505   0.092  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.452   1.129   0.681  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.143   0.715   0.412  1.00  0.00           C  
HETATM   14  S1  UNL     1       1.569   1.177   0.894  1.00  0.00           S  
HETATM   15  C12 UNL     1      -1.350  -1.134  -0.871  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.705  -1.345  -0.967  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.531  -0.520  -0.224  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.929  -0.731  -0.318  1.00  0.00           N  
HETATM   19  H1  UNL     1      -4.727   0.680   1.783  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.423   1.862   2.179  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.452   2.063   0.702  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.232   1.430   1.276  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.844  -1.780  -1.726  1.00  0.00           H  
HETATM   24  H6  UNL     1       6.556   0.767   0.251  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.577   1.948   1.361  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.686  -1.767  -1.442  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.059  -2.131  -1.605  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.558   0.031   0.015  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.335  -1.606  -0.700  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4   22
CONECT    4    5   15   15
CONECT    5    6    6   14
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   23
CONECT    9   10   11   11
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14
CONECT   15   16   26
CONECT   16   17   17   27
CONECT   17   18
CONECT   18   28   29
END

HMDB0245710
     RDKit          3D
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.9290    1.3266    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.4658    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    0.6506    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -0.1551   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.0323   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.6345   -0.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.3223   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.9482   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -0.5317   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -1.1758   -1.3652 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    0.5047    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.1294    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    0.7148    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.1769    0.8945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.1341   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.3454   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.5201   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -0.7313   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    0.6802    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.8617    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.0629    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4305    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -1.7804   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.7674    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.9479    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.7667   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.1307   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    0.0306    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -1.6060   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 14  5  1  0
 13  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  8 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
 18 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₁FN₂S

Average Molecular Weight

258.31

Monoisotopic Molecular Weight

258.062697699

IUPAC Name

4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline

Traditional Name

4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline

CAS Registry Number

Not Available

SMILES

CC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C2

InChI Identifier

InChI=1S/C14H11FN2S/c1-8-6-9(2-4-11(8)16)14-17-12-7-10(15)3-5-13(12)18-14/h2-7H,16H2,1H3

InChI Key

IFWLHIIUGSEKKE-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
Aniline or substituted anilines
Aminotoluene
Toluene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Thiazole
Azole
Heteroaromatic compound
Azacycle
Organopnictogen compound
Primary amine
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.7	ALOGPS
logP	3.97	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	2.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.19 m³·mol⁻¹	ChemAxon
Polarizability	27.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.182	30932474
DeepCCS	[M-H]-	162.824	30932474
DeepCCS	[M-2H]-	195.711	30932474
DeepCCS	[M+Na]+	171.276	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.6	32859911
AllCCS	[M+NH4]+	159.8	32859911
AllCCS	[M+Na]+	160.8	32859911
AllCCS	[M-H]-	156.7	32859911
AllCCS	[M+Na-2H]-	155.8	32859911
AllCCS	[M+HCOO]-	154.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline	CC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C2	3532.9	Standard polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline	CC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C2	2443.5	Standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline	CC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C2	2514.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C	2619.0	Semi standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C	2610.7	Standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C	2826.7	Standard polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2611.0	Semi standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2700.8	Standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2724.7	Standard polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C	2857.6	Semi standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C	2841.7	Standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C	2956.4	Standard polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.5	Semi standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3098.6	Standard non polar	33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1	CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0490000000-ea72af5065ee60b32593	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 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-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 10V, Positive-QTOF	splash10-0a4i-0090000000-d319ccd8d317ba91e5d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 20V, Positive-QTOF	splash10-0a4i-0090000000-d46161b3e2229565a2c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 40V, Positive-QTOF	splash10-0a7u-0690000000-c546692dec5768044942	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 10V, Negative-QTOF	splash10-0a4i-0090000000-46ff4ceb10e015f19f31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 20V, Negative-QTOF	splash10-0a4i-0190000000-413c06238ab80a3285ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 40V, Negative-QTOF	splash10-0kdi-1940000000-bf14aaf7406c3d349396	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

351802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline (HMDB0245710)

MOL for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

3D MOL for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

3D SDF for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

3D-SDF for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

PDB for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

3D PDB for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

SMILES for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

INCHI for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

Structure for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

3D Structure for HMDB0245710 (4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra