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

• ChemBase ID: 83242
• Molecular Formular: C16H10Cl3N3OS
• Molecular Mass: 398.6941
• Monoisotopic Mass: 396.961016
• SMILES: s1c(c(c(n1)Cl)NC(=O)Nc1ccc(cc1)Cl)c1c(cccc1)Cl
• Canonical SMILES: O=C(Nc1c(Cl)nsc1c1ccccc1Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H10Cl3N3OS/c17-9-5-7-10(8-6-9)20-16(23)21-13-14(24-22-15(13)19)11-3-1-2-4-12(11)18/h1-8H,(H2,20,21,23)
• InChIKey: TZLBFJPKDMHTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174664
• PubChem SID: 162070361
• PubChem CID: 2779923

CALCULATED PROPERTIES

• Acid pKa: 9.642822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.764481
• LogD (pH = 7.4): 5.7621593
• Log P: 5.764511
• Molar Refractivity: 102.3898 cm^3
• Polarizability: 38.58038 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false