5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 241661
• Molecular Formular: C17H15ClN2OS
• Molecular Mass: 330.8318
• Monoisotopic Mass: 330.05936179
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClN2OS/c1-2-21-15-9-7-14(8-10-15)20-16(11-19-17(20)22)12-3-5-13(18)6-4-12/h3-11H,2H2,1H3,(H,19,22)
• InChIKey: PSXQHJKIKIDXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(4-ethoxyphenyl)imidazole-2-thiol
• Synonyms: 5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06366737
• PubChem SID: 164297571
• PubChem CID: 4961617

CALCULATED PROPERTIES

• Acid pKa: 7.8002906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2468095
• LogD (pH = 7.4): 4.171488
• Log P: 4.3131
• Molar Refractivity: 102.5198 cm^3
• Polarizability: 37.663074 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.034

Product Information

• Purity: 95%