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

• ChemBase ID: 82524
• Molecular Formular: C14H10Cl3N5OS
• Molecular Mass: 402.6861
• Monoisotopic Mass: 400.96716401
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(cs1)NC(=O)Nc1ccccc1Cl
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1csc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl3N5OS/c15-8-3-1-2-4-9(8)19-14(23)21-10-6-24-11(20-10)5-22-7-18-12(16)13(22)17/h1-4,6-7H,5H2,(H2,19,21,23)
• InChIKey: XBGHQYQZLLRFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00206663
• PubChem SID: 162069643
• PubChem CID: 2778690

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.020623
• LogD (pH = 7.4): 4.0217357
• Log P: 4.022073
• Molar Refractivity: 98.8426 cm^3
• Polarizability: 36.01463 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.511855
• H Acceptors: 3
• H Donor: 2