4-chloro-2-{2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamido}benzoic acid

• ChemBase ID: 233765
• Molecular Formular: C16H10ClN3O5S2
• Molecular Mass: 423.8507
• Monoisotopic Mass: 422.97504012
• SMILES: c1(nc2c(s1)cc([N+](=O)[O-])cc2)SCC(=O)Nc1c(C(=O)O)ccc(c1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C(=O)O)CSc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C16H10ClN3O5S2/c17-8-1-3-10(15(22)23)12(5-8)18-14(21)7-26-16-19-11-4-2-9(20(24)25)6-13(11)27-16/h1-6H,7H2,(H,18,21)(H,22,23)
• InChIKey: AATDLXYCDBAGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamido}benzoic acid
• IUPAC Traditional name: 4-chloro-2-{2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamido}benzoic acid
• Synonyms: 4-chloro-2-({[(6-nitro-1,3-benzothiazol-2-yl)thio]acetyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD04622434
• PubChem SID: 164289675
• PubChem CID: 2395066

CALCULATED PROPERTIES

• Acid pKa: 3.5565245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9409244
• LogD (pH = 7.4): 1.5206772
• Log P: 4.878502
• Molar Refractivity: 103.2561 cm^3
• Polarizability: 39.40042 Å^3
• Polar Surface Area: 125.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.112

Product Information

• Purity: 95%