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

C13H11N3O4S2 — CID 15592197

IUPAC2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,10H,1H3,(H,14,15,18)
InChIKeyCRNPZHDSGDQQQO-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.97
Rot. Bonds2

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

2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide (PubChem CID 15592197) has the molecular formula C13H11N3O4S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
PubChem CID15592197
Molecular FormulaC13H11N3O4S2
Molecular Weight337.38 g/mol
Exact Mass337.02
IUPAC Name2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,10H,1H3,(H,14,15,18)
InChIKeyCRNPZHDSGDQQQO-UHFFFAOYSA-N
XLogP0.97
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide (CID 15592197) is 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide is CN1C(C(=O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
The InChIKey is CRNPZHDSGDQQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,10H,1H3,(H,14,15,18).
What are the key properties of 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide?
2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 15592197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).