4-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]benzoic acid

• ChemBase ID: 234015
• Molecular Formular: C14H10N2O4S
• Molecular Mass: 302.3052
• Monoisotopic Mass: 302.03612781
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C14H10N2O4S/c17-14(18)9-5-7-10(8-6-9)15-13-11-3-1-2-4-12(11)21(19,20)16-13/h1-8H,(H,15,16)(H,17,18)
• InChIKey: SISBPNXTPKWKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]benzoic acid
• Synonyms: 4-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01204255
• PubChem SID: 164289925
• PubChem CID: 685036

CALCULATED PROPERTIES

• Acid pKa: 4.6134405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.969386
• LogD (pH = 7.4): -0.8070941
• Log P: 1.9081991
• Molar Refractivity: 77.9627 cm^3
• Polarizability: 29.400135 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 369 - 371°C
• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%