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

• ChemBase ID: 231701
• Molecular Formular: C17H9BrCl2N2O2S
• Molecular Mass: 456.14056
• Monoisotopic Mass: 453.8945159
• SMILES: N1(C(=S)N/C(=C/c2cc(Br)ccc2)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N1C(=S)N/C(=C/c2cccc(c2)Br)/C1=O
• InChI: InChI=1S/C17H9BrCl2N2O2S/c18-10-3-1-2-9(6-10)7-14-16(24)22(17(25)21-14)15(23)12-5-4-11(19)8-13(12)20/h1-8H,(H,21,25)/b14-7+
• InChIKey: ITOLAKHTGLKWDU-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03978452
• PubChem SID: 164287611
• PubChem CID: 5940626

CALCULATED PROPERTIES

• Acid pKa: 11.004364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.386996
• LogD (pH = 7.4): 5.3868904
• Log P: 5.386997
• Molar Refractivity: 107.1872 cm^3
• Polarizability: 40.491158 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.76

Product Information

• Purity: 95%