4-chloro-2-[(4-chlorophenyl)sulfanyl]-1-phenyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 267092
• Molecular Formular: C16H10Cl2N2OS
• Molecular Mass: 349.2344
• Monoisotopic Mass: 347.98908931
• SMILES: c1(nc(c(n1c1ccccc1)C=O)Cl)Sc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(Cl)nc(n1c1ccccc1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C16H10Cl2N2OS/c17-11-6-8-13(9-7-11)22-16-19-15(18)14(10-21)20(16)12-4-2-1-3-5-12/h1-10H
• InChIKey: CZLILUAZTIVSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(4-chlorophenyl)sulfanyl]-1-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-[(4-chlorophenyl)sulfanyl]-3-phenylimidazole-4-carbaldehyde
• Synonyms: 4-chloro-2-[(4-chlorophenyl)sulfanyl]-1-phenyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD16040132
• PubChem SID: 164323002
• PubChem CID: 47002929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5245943
• LogD (pH = 7.4): 5.5246
• Log P: 5.5246
• Molar Refractivity: 103.2962 cm^3
• Polarizability: 35.78161 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.336

Product Information

• Purity: 95%