(5E)-3-(2,4-dichlorobenzoyl)-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231605
• Molecular Formular: C17H8Cl4N2O2S
• Molecular Mass: 446.13462
• Monoisotopic Mass: 443.90605923
• SMILES: N1(C(=S)N/C(=C/c2cc(c(cc2)Cl)Cl)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N1C(=S)N/C(=C/c2ccc(c(c2)Cl)Cl)/C1=O
• InChI: InChI=1S/C17H8Cl4N2O2S/c18-9-2-3-10(12(20)7-9)15(24)23-16(25)14(22-17(23)26)6-8-1-4-11(19)13(21)5-8/h1-7H,(H,22,26)/b14-6+
• InChIKey: AVSZSJNYIFGNRR-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2,4-dichlorobenzoyl)-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5E)-3-(2,4-dichlorobenzoyl)-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-(2,4-Dichloro-benzoyl)-5-(3,4-dichloro-benzylidene)-2-thioxo-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03976179
• PubChem SID: 164287515
• PubChem CID: 5906017

CALCULATED PROPERTIES

• Acid pKa: 11.004292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8263326
• LogD (pH = 7.4): 5.826227
• Log P: 5.826334
• Molar Refractivity: 109.174 cm^3
• Polarizability: 41.511616 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.203

Product Information

• Purity: 95%