2,4-dichloro-5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228744
• Molecular Formular: C16H12Cl2N2O5S2
• Molecular Mass: 447.31288
• Monoisotopic Mass: 445.95646885
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1nc2c(s1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C16H12Cl2N2O5S2/c1-2-25-8-3-4-12-13(5-8)26-16(19-12)20-27(23,24)14-6-9(15(21)22)10(17)7-11(14)18/h3-7H,2H2,1H3,(H,19,20)(H,21,22)
• InChIKey: AXVDRFNYZSGRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
• Synonyms: 2,4-Dichloro-5-(6-ethoxy-benzothiazol-2-ylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03653042
• PubChem SID: 164284654
• PubChem CID: 993365

CALCULATED PROPERTIES

• Acid pKa: 2.7987494
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6752225
• LogD (pH = 7.4): 0.20895204
• Log P: 4.350196
• Molar Refractivity: 101.5118 cm^3
• Polarizability: 41.15435 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 4.543

Product Information

• Purity: 95%