3-(1,2-benzothiazole-3-amido)-4-methylbenzoic acid

• ChemBase ID: 34936
• Molecular Formular: C16H12N2O3S
• Molecular Mass: 312.34308
• Monoisotopic Mass: 312.05686325
• SMILES: c1(nsc2c1cccc2)C(=O)Nc1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(c1nsc2c1cccc2)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C16H12N2O3S/c1-9-6-7-10(16(20)21)8-12(9)17-15(19)14-11-4-2-3-5-13(11)22-18-14/h2-8H,1H3,(H,17,19)(H,20,21)
• InChIKey: LDEKXTICGMAENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-benzothiazole-3-amido)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(1,2-benzothiazole-3-amido)-4-methylbenzoic acid
• Synonyms: 3-[(1,2-Benzisothiazol-3-ylcarbonyl)amino]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD12027174
• PubChem SID: 160998243
• PubChem CID: 16011688

CALCULATED PROPERTIES

• Acid pKa: 4.127196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.299369
• LogD (pH = 7.4): 0.6055696
• Log P: 3.6871815
• Molar Refractivity: 85.6922 cm^3
• Polarizability: 32.36453 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