4-(4-chlorophenyl)-2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-1,3-thiazole

• ChemBase ID: 82555
• Molecular Formular: C19H12Cl3N3S
• Molecular Mass: 420.74268
• Monoisotopic Mass: 418.98175144
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)c1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)c1cccc(c1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C19H12Cl3N3S/c20-15-6-4-13(5-7-15)16-10-26-19(24-16)14-3-1-2-12(8-14)9-25-11-23-17(21)18(25)22/h1-8,10-11H,9H2
• InChIKey: SPHXOMQDKSMXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-1,3-thiazole
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-{3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl}-1,3-thiazole
• Synonyms: 4-(4-chlorophenyl)-2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-1,3-thiazole

Database IDs

• MDL Number: MFCD00106550
• PubChem SID: 162069674
• PubChem CID: 2778738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.265329
• LogD (pH = 7.4): 6.2668657
• Log P: 6.2668858
• Molar Refractivity: 119.0731 cm^3
• Polarizability: 43.228657 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false