3-phenyl-2H-1,4-benzothiazine-2-carboxylic acid

• ChemBase ID: 56237
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: c1ccc2c(c1)SC(C(=N2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1Sc2ccccc2N=C1c1ccccc1
• InChI: InChI=1S/C15H11NO2S/c17-15(18)14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)19-14/h1-9,14H,(H,17,18)
• InChIKey: WIFDWIFDEAHTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2H-1,4-benzothiazine-2-carboxylic acid
• IUPAC Traditional name: 3-phenyl-2H-1,4-benzothiazine-2-carboxylic acid
• Synonyms: 3-Phenyl-2H-1,4-benzothiazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12197731
• PubChem SID: 162061000
• PubChem CID: 46779190

CALCULATED PROPERTIES

• Acid pKa: 3.6083055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8166257
• LogD (pH = 7.4): 0.3646214
• Log P: 3.7051823
• Molar Refractivity: 77.5339 cm^3
• Polarizability: 28.972572 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false