(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233411
• Molecular Formular: C16H9Cl3N2OS
• Molecular Mass: 383.67946
• Monoisotopic Mass: 381.95011696
• SMILES: N1(C(=S)N/C(=C\c2ccc(Cl)cc2)/C1=O)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/1\NC(=S)N(C1=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H9Cl3N2OS/c17-10-6-4-9(5-7-10)8-12-15(22)21(16(23)20-12)13-3-1-2-11(18)14(13)19/h1-8H,(H,20,23)/b12-8-
• InChIKey: DVPWXWZTTGQGTF-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-5-(4-chlorobenzylidene)-3-(2,3-dichlorophenyl)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03960515
• PubChem SID: 164289321
• PubChem CID: 5677992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.261137
• LogD (pH = 7.4): 5.260938
• Log P: 5.261141
• Molar Refractivity: 98.8071 cm^3
• Polarizability: 37.831722 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 10.726423

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.919

Product Information

• Purity: 95%