3-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-1-(2,4-dichlorophenyl)urea

• ChemBase ID: 83243
• Molecular Formular: C16H9Cl4N3OS
• Molecular Mass: 433.13916
• Monoisotopic Mass: 430.92204364
• SMILES: s1c(c(c(n1)Cl)NC(=O)Nc1ccc(cc1Cl)Cl)c1ccccc1Cl
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)Nc1c(Cl)nsc1c1ccccc1Cl
• InChI: InChI=1S/C16H9Cl4N3OS/c17-8-5-6-12(11(19)7-8)21-16(24)22-13-14(25-23-15(13)20)9-3-1-2-4-10(9)18/h1-7H,(H2,21,22,24)
• InChIKey: DYWFDZWAPAJGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-1-(2,4-dichlorophenyl)urea
• IUPAC Traditional name: 3-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-1-(2,4-dichlorophenyl)urea
• Synonyms: N-[3-chloro-5-(2-chlorophenyl)isothiazol-4-yl]-N'-(2,4-dichlorophenyl)urea

Database IDs

• MDL Number: MFCD00113898
• PubChem SID: 162070362
• PubChem CID: 2779925

CALCULATED PROPERTIES

• Acid pKa: 9.616842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.368524
• LogD (pH = 7.4): 6.3660593
• Log P: 6.368556
• Molar Refractivity: 107.1946 cm^3
• Polarizability: 40.519993 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false