methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate

C12H13NO5S — CID 178078542

IUPACmethyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)C2=O
InChIInChI=1S/C12H13NO5S/c1-7-11(14)9-5-4-8(12(15)18-3)6-10(9)13(2)19(7,16)17/h4-7H,1-3H3
InChIKeyNRWSSSUMJZSVEP-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.82
Rot. Bonds1

About methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate

methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate (PubChem CID 178078542) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate
PubChem CID178078542
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)C2=O
InChIInChI=1S/C12H13NO5S/c1-7-11(14)9-5-4-8(12(15)18-3)6-10(9)13(2)19(7,16)17/h4-7H,1-3H3
InChIKeyNRWSSSUMJZSVEP-UHFFFAOYSA-N
XLogP0.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 5062203
methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate
CID 164668288
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 178078572
dimethyl (1R)-2,7-dioxo-1a,7a-dihydro-1H-cyclopropa[b]naphthalene-1,4-dicarboxylate
CID 10827176
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
CID 122673262
methyl 4-methyl-3-oxo-1,2-dihydroquinoxaline-6-carboxylate
CID 91671836
methyl 3-benzyl-1-methyl-5-oxo-2,4-dihydro-1,3-benzodiazepine-8-carboxylate
CID 51039494

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate (CID 178078542) is methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate is COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)C2=O.
What is the InChIKey of methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate?
The InChIKey is NRWSSSUMJZSVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-7-11(14)9-5-4-8(12(15)18-3)6-10(9)13(2)19(7,16)17/h4-7H,1-3H3.
What are the key properties of methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate?
methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate is sourced from PubChem (CID 178078542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).