2-[(1-benzyl-5-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 230894
• Molecular Formular: C16H13ClN2O2S
• Molecular Mass: 332.80462
• Monoisotopic Mass: 332.03862635
• SMILES: c1(n(c2c(n1)cc(cc2)Cl)Cc1ccccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1Cc1ccccc1)ccc(c2)Cl
• InChI: InChI=1S/C16H13ClN2O2S/c17-12-6-7-14-13(8-12)18-16(22-10-15(20)21)19(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
• InChIKey: BGTKFCTXONQEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-5-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-benzyl-5-chloro-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: (1-Benzyl-5-chloro-1H-benzoimidazol-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03964656
• PubChem SID: 164286804
• PubChem CID: 5011390

CALCULATED PROPERTIES

• Acid pKa: 4.2322836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7731981
• LogD (pH = 7.4): 1.1322773
• Log P: 3.784535
• Molar Refractivity: 87.747 cm^3
• Polarizability: 35.12626 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.415

Product Information

• Purity: 95%