2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide

C14H13N3O5S — CID 20507134

IUPAC2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=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)
InChIKeySPTMROWPYQRZSX-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.81
Rot. Bonds2

About 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide

2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 20507134) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID20507134
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=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)
InChIKeySPTMROWPYQRZSX-UHFFFAOYSA-N
XLogP0.81
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2344800
N-(5-methyl-3-isoxazolyl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 1310191
N-(5-Methyl-isoxazol-3-yl)-3-p-tolylsulfamoyl-benzamide
CID 1253133
N-(5-methyl-1,2-oxazol-3-yl)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)sulfonyl]benzamide
CID 4431371
4-[benzyl(propan-2-yl)sulfamoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 7189756
N-3-isoxazolyl-3-(1-piperidinylsulfonyl)benzamide
CID 2952736
(2S)-1-benzoyl-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
CID 46872383
1,2-Benzisothiazole-2(3H)-acetamide, N-(5-methyl-3-isoxazolyl)-3-oxo-, 1,1-dioxide
CID 2425592
N-(5-tert-butylisoxazol-3-yl)-3-(morpholin-4-ylsulfonyl)benzamide
CID 1217143
2-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 2354951
N-(5-methyl-1,2-oxazol-3-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 2379774
N-(5-methyl-1,2-oxazol-3-yl)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
CID 2998906

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide (CID 20507134) is 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide is Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1.
What is the InChIKey of 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is SPTMROWPYQRZSX-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 335.34 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 20507134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).