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

• ChemBase ID: 34935
• Molecular Formular: C15H10N2O3S
• Molecular Mass: 298.3165
• Monoisotopic Mass: 298.04121319
• SMILES: c1(nsc2c1cccc2)C(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1nsc2c1cccc2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H10N2O3S/c18-14(13-11-6-1-2-7-12(11)21-17-13)16-10-5-3-4-9(8-10)15(19)20/h1-8H,(H,16,18)(H,19,20)
• InChIKey: BNQFOQGHOALSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027173
• PubChem SID: 160998242
• PubChem CID: 25219577

CALCULATED PROPERTIES

• Acid pKa: 3.918093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5855021
• LogD (pH = 7.4): -0.030394573
• Log P: 3.1737602
• Molar Refractivity: 80.651 cm^3
• Polarizability: 30.60193 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