methyl 1-methyl-2,2,4-trioxo-3,4-dihydro-1H-2$l^{6},1-benzothiazine-7-carboxylate

• ChemBase ID: 87705
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: S1(=O)(=O)CC(=O)c2c(cc(cc2)C(=O)OC)N1C
• Canonical SMILES: COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)CC2=O
• InChI: InChI=1S/C11H11NO5S/c1-12-9-5-7(11(14)17-2)3-4-8(9)10(13)6-18(12,15)16/h3-5H,6H2,1-2H3
• InChIKey: UEHJSPSKPQORNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-2,2,4-trioxo-3,4-dihydro-1H-2$l^{6},1-benzothiazine-7-carboxylate
• IUPAC Traditional name: methyl 1-methyl-2,2,4-trioxo-3H-2$l^{6},1-benzothiazine-7-carboxylate
• Synonyms: 3,4-Dihydro-2,2-dioxo-7-methoxycarbonyl-1-methylbenzo[2,1-c]thiazin-4-one; Methyl 1-methyl-2,2,4-trioxo-1,2,3,4-tetrahydro-2,1-benzothiazine-7-carboxylate 97%

Database IDs

• MDL Number: MFCD00052152
• PubChem SID: 162074745
• PubChem CID: 2778961

CALCULATED PROPERTIES

• Acid pKa: 5.0466948
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.29355785
• LogD (pH = 7.4): -1.9494977
• Log P: 0.28908223
• Molar Refractivity: 63.8783 cm^3
• Polarizability: 25.034891 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant