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

• ChemBase ID: 82401
• Molecular Formular: C13H8Cl3N3S
• Molecular Mass: 344.64672
• Monoisotopic Mass: 342.95045131
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C13H8Cl3N3S/c14-9-3-1-8(2-4-9)10-6-20-11(18-10)5-19-7-17-12(15)13(19)16/h1-4,6-7H,5H2
• InChIKey: RXSCLIBLIJSMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00106614
• PubChem SID: 162069520
• PubChem CID: 2778493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3137236
• LogD (pH = 7.4): 4.3152623
• Log P: 4.315282
• Molar Refractivity: 83.2985 cm^3
• Polarizability: 33.009933 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true