2-(1,2-benzothiazole-3-amido)benzoic acid

• ChemBase ID: 34934
• Molecular Formular: C15H10N2O3S
• Molecular Mass: 298.3165
• Monoisotopic Mass: 298.04121319
• SMILES: c1(nsc2c1cccc2)C(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NC(=O)c1nsc2c1cccc2
• InChI: InChI=1S/C15H10N2O3S/c18-14(13-10-6-2-4-8-12(10)21-17-13)16-11-7-3-1-5-9(11)15(19)20/h1-8H,(H,16,18)(H,19,20)
• InChIKey: YWNQYDZAYSGCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzothiazole-3-amido)benzoic acid
• IUPAC Traditional name: 2-(1,2-benzothiazole-3-amido)benzoic acid
• Synonyms: 2-[(1,2-Benzisothiazol-3-ylcarbonyl)amino]-benzoic acid

Database IDs

• MDL Number: MFCD12027172
• PubChem SID: 160998241
• PubChem CID: 25219576

CALCULATED PROPERTIES

• Acid pKa: 3.547333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8776385
• LogD (pH = 7.4): 0.46275595
• Log P: 3.8237603
• Molar Refractivity: 80.651 cm^3
• Polarizability: 30.603802 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false