4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)imino]-1,3-thiazolidin-5-one

• ChemBase ID: 86510
• Molecular Formular: C15H9Cl3N2OS
• Molecular Mass: 371.66876
• Monoisotopic Mass: 369.95011696
• SMILES: N1(c2ccc(cc2)Cl)/C(=N/c2ccc(cc2)Cl)/SC(=O)C1Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/1\SC(=O)C(N1c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C15H9Cl3N2OS/c16-9-1-5-11(6-2-9)19-15-20(13(18)14(21)22-15)12-7-3-10(17)4-8-12/h1-8,13H
• InChIKey: FUCTVSUHOZOIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)imino]-1,3-thiazolidin-5-one
• IUPAC Traditional name: 4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)imino]-1,3-thiazolidin-5-one
• Synonyms: 4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)imino]-1,3-thiazolan-5-one

Database IDs

• MDL Number: MFCD00177538
• PubChem SID: 162073626
• PubChem CID: 2799152

CALCULATED PROPERTIES

• Acid pKa: 12.474703
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0669646
• LogD (pH = 7.4): 6.0853596
• Log P: 6.085603
• Molar Refractivity: 94.424 cm^3
• Polarizability: 35.363438 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false