2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid

• ChemBase ID: 72123
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: C1(Sc2c(NC1=O)cccc2)(C(=O)O)C
• Canonical SMILES: O=C1Nc2ccccc2SC1(C)C(=O)O
• InChI: InChI=1S/C10H9NO3S/c1-10(9(13)14)8(12)11-6-4-2-3-5-7(6)15-10/h2-5H,1H3,(H,11,12)(H,13,14)
• InChIKey: KNYBGIVEDGJSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylic acid
• Synonyms: 2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid

Database IDs

• PubChem SID: 162103989
• PubChem CID: 10537051

CALCULATED PROPERTIES

• Acid pKa: 3.47451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3599143
• LogD (pH = 7.4): -1.726593
• Log P: 1.6562524
• Molar Refractivity: 57.9618 cm^3
• Polarizability: 21.773254 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT