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

• ChemBase ID: 231604
• Molecular Formular: C17H9Cl3N2O2S
• Molecular Mass: 411.68956
• Monoisotopic Mass: 409.94503158
• SMILES: N1(C(=S)N/C(=C/c2c(Cl)cccc2)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N1C(=S)N/C(=C/c2ccccc2Cl)/C1=O
• InChI: InChI=1S/C17H9Cl3N2O2S/c18-10-5-6-11(13(20)8-10)15(23)22-16(24)14(21-17(22)25)7-9-3-1-2-4-12(9)19/h1-8H,(H,21,25)/b14-7+
• InChIKey: WZKXQTHITJPRQT-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976180
• PubChem SID: 164287514
• PubChem CID: 5896541

CALCULATED PROPERTIES

• Acid pKa: 10.998657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2222877
• LogD (pH = 7.4): 5.222181
• Log P: 5.222289
• Molar Refractivity: 104.3692 cm^3
• Polarizability: 39.563328 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.61

Product Information

• Purity: 95%