4-(4-chlorophenyl)-1-(2-methoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 230143
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: n1(c(nc(c1)c1ccc(cc1)Cl)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cc(nc1S)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN2OS/c1-20-15-5-3-2-4-14(15)19-10-13(18-16(19)21)11-6-8-12(17)9-7-11/h2-10H,1H3,(H,18,21)
• InChIKey: VMWXZTZPBXZDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(2-methoxyphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(2-methoxyphenyl)imidazole-2-thiol
• Synonyms: 4-(4-Chloro-phenyl)-1-(2-methoxy-phenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD01794369
• PubChem SID: 164286053
• PubChem CID: 866326

CALCULATED PROPERTIES

• Acid pKa: 7.8277874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5889316
• LogD (pH = 7.4): 4.4720163
• Log P: 4.6055
• Molar Refractivity: 97.5217 cm^3
• Polarizability: 35.83615 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%