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

• ChemBase ID: 234195
• Molecular Formular: C15H12N2O4S
• Molecular Mass: 316.33178
• Monoisotopic Mass: 316.05177787
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C15H12N2O4S/c18-15(19)11-7-5-10(6-8-11)9-16-14-12-3-1-2-4-13(12)22(20,21)17-14/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: LSYPMRSYSNDMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262627
• PubChem SID: 164290105
• PubChem CID: 2106377

CALCULATED PROPERTIES

• Acid pKa: 4.0702763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.27908775
• LogD (pH = 7.4): -1.3942462
• Log P: 1.6351829
• Molar Refractivity: 81.0169 cm^3
• Polarizability: 31.228876 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%