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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:35:57 UTC

Update Date

2021-09-26 23:14:02 UTC

HMDB ID

HMDB0257580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide

Description

2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-n-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3h-1$l^{6},2-benzothiazine-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide 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

HMDB0257580
     RDKit          3D
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-...
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.2618   -1.5161    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8738   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -0.6572    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.0428    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    0.3361    0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    0.9671   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.1996   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.3788    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.1971    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.0614    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.7120    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -2.0650    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -2.8653    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -2.3495   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -0.9993   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.1980   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    1.5233   -0.5896 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.7549    1.8327   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    2.2363    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    2.0028   -0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    3.4568   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    0.0913   -1.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.4000   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -2.6255    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -1.2524   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -1.3362    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.9488    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.1684    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    2.1363    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -2.4329    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -3.9396    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -3.0174   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.5644   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    3.7456   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    3.6986    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    3.8868   -1.2692 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23  2  1  0
 20  8  1  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 21 34  1  0
 21 35  1  0
 21 36  1  0
M  END

  Mrv1652309112120362D          

 23 25  0  0  0  0            999 V2000
   -2.6577    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257580

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(C(=O)NC2=NOC(C)=C2)C(=O)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,12H,1-2H3,(H,15,16,19)

> <INCHI_KEY>
SPTMROWPYQRZSX-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O5S

> <MOLECULAR_WEIGHT>
335.33

> <EXACT_MASS>
335.057591705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.88376446071507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3,4-dihydro-2H-1lambda6,2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.8727894399999999

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.060190850824036

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.919871303389757

> <JCHEM_PKA_STRONGEST_BASIC>
-0.683253654956513

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
83.0156

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1lambda6,2-benzothiazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257580
     RDKit          3D
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-...
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.2618   -1.5161    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8738   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -0.6572    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.0428    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    0.3361    0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    0.9671   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.1996   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.3788    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.1971    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.0614    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.7120    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -2.0650    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -2.8653    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -2.3495   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -0.9993   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.1980   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    1.5233   -0.5896 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.7549    1.8327   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    2.2363    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    2.0028   -0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    3.4568   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    0.0913   -1.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.4000   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -2.6255    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -1.2524   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -1.3362    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.9488    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.1684    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    2.1363    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -2.4329    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -3.9396    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -3.0174   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.5644   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    3.7456   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    3.6986    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    3.8868   -1.2692 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23  2  1  0
 20  8  1  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 21 34  1  0
 21 35  1  0
 21 36  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      -4.961   3.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.335   1.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.828   1.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.074  -0.626   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -5.105   0.518   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0       3.657  -4.260   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.677  -4.260   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   10   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0257580
HETATM    1  C1  UNL     1       6.262  -1.516   0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.965  -0.874  -0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.926  -0.657   0.681  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.891  -0.043   0.011  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.659   0.336   0.611  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.668   0.967  -0.200  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.835   1.200  -1.405  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.644   1.379   0.408  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.193   0.197   1.092  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.769  -0.061   2.249  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.190  -0.712   0.549  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.197  -2.065   0.834  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.170  -2.865   0.278  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.141  -2.350  -0.556  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.140  -0.999  -0.844  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.169  -0.198  -0.290  1.00  0.00           C  
HETATM   17  S1  UNL     1      -3.091   1.523  -0.590  1.00  0.00           S  
HETATM   18  O3  UNL     1      -3.755   1.833  -1.897  1.00  0.00           O  
HETATM   19  O4  UNL     1      -3.825   2.236   0.530  1.00  0.00           O  
HETATM   20  N2  UNL     1      -1.469   2.003  -0.557  1.00  0.00           N  
HETATM   21  C14 UNL     1      -1.417   3.457  -0.436  1.00  0.00           C  
HETATM   22  N3  UNL     1       3.320   0.091  -1.253  1.00  0.00           N  
HETATM   23  O5  UNL     1       4.528  -0.400  -1.365  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.103  -2.626   0.024  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.051  -1.252  -0.607  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.558  -1.336   1.152  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.990  -0.949   1.729  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.458   0.168   1.619  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.388   2.136   1.202  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.419  -2.433   1.495  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.173  -3.940   0.506  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.893  -3.017  -0.975  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.903  -0.564  -1.506  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.360   3.746  -0.445  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.901   3.699   0.554  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.008   3.887  -1.269  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4   27
CONECT    4    5   22   22
CONECT    5    6   28
CONECT    6    7    7    8
CONECT    8    9   20   29
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   21
CONECT   21   34   35   36
CONECT   22   23
END

HMDB0257580
     RDKit          3D
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-...
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.2618   -1.5161    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8738   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -0.6572    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.0428    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    0.3361    0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    0.9671   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.1996   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.3788    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.1971    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.0614    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.7120    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -2.0650    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -2.8653    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -2.3495   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -0.9993   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.1980   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    1.5233   -0.5896 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.7549    1.8327   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    2.2363    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    2.0028   -0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    3.4568   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    0.0913   -1.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.4000   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -2.6255    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -1.2524   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -1.3362    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.9488    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.1684    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    2.1363    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -2.4329    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -3.9396    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -3.0174   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.5644   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    3.7456   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    3.6986    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    3.8868   -1.2692 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23  2  1  0
 20  8  1  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 21 34  1  0
 21 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₃N₃O₅S

Average Molecular Weight

335.33

Monoisotopic Molecular Weight

335.057591705

IUPAC Name

2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3,4-dihydro-2H-1lambda6,2-benzothiazine-3-carboxamide

Traditional Name

2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1lambda6,2-benzothiazine-3-carboxamide

CAS Registry Number

Not Available

SMILES

CN1C(C(=O)NC2=NOC(C)=C2)C(=O)C2=CC=CC=C2S1(=O)=O

InChI Identifier

InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,12H,1-2H3,(H,15,16,19)

InChI Key

SPTMROWPYQRZSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Not Available

Direct Parent

Benzothiazines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzothiazine
N-arylamide
Aryl ketone
Aryl alkyl ketone
Organosulfonic acid amide
Ortho-thiazine
1,3-dicarbonyl compound
Benzenoid
Imidolactam
Azole
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Isoxazole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	1.78	ALOGPS
logP	0.87	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.58 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	83.02 m³·mol⁻¹	ChemAxon
Polarizability	31.88 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]+	166.933	30932474
DeepCCS	[M-H]-	164.575	30932474
DeepCCS	[M-2H]-	197.586	30932474
DeepCCS	[M+Na]+	173.026	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.5	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	172.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide	CN1C(C(=O)NC2=NOC(C)=C2)C(=O)C2=CC=CC=C2S1(=O)=O	4040.5	Standard polar	33892256
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide	CN1C(C(=O)NC2=NOC(C)=C2)C(=O)C2=CC=CC=C2S1(=O)=O	2765.5	Standard non polar	33892256
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide	CN1C(C(=O)NC2=NOC(C)=C2)C(=O)C2=CC=CC=C2S1(=O)=O	2837.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide,1TMS,isomer #1	CC1=CC(N(C(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)[Si](C)(C)C)=NO1	2791.5	Semi standard non polar	33892256
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide,1TMS,isomer #1	CC1=CC(N(C(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)[Si](C)(C)C)=NO1	2890.9	Standard non polar	33892256
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide,1TMS,isomer #1	CC1=CC(N(C(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)[Si](C)(C)C)=NO1	4100.9	Standard polar	33892256
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide,1TBDMS,isomer #1	CC1=CC(N(C(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)[Si](C)(C)C(C)(C)C)=NO1	3051.1	Semi standard non polar	33892256
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide,1TBDMS,isomer #1	CC1=CC(N(C(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)[Si](C)(C)C(C)(C)C)=NO1	3094.3	Standard non polar	33892256
2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide,1TBDMS,isomer #1	CC1=CC(N(C(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)[Si](C)(C)C(C)(C)C)=NO1	4113.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f95-9310000000-ac01be6e22a9910831b5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

15110025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20507134

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-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide (HMDB0257580)

MOL for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

3D MOL for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

3D SDF for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

3D-SDF for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

PDB for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

3D PDB for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

SMILES for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

INCHI for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

Structure for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

3D Structure for HMDB0257580 (2-Methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra