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

• ChemBase ID: 231058
• Molecular Formular: C16H9Cl2FN2OS
• Molecular Mass: 367.2248632
• Monoisotopic Mass: 365.9796675
• SMILES: N1(C(=S)N/C(=C/c2cc(c(cc2)Cl)Cl)/C1=O)c1c(F)cccc1
• Canonical SMILES: S=C1N/C(=C/c2ccc(c(c2)Cl)Cl)/C(=O)N1c1ccccc1F
• InChI: InChI=1S/C16H9Cl2FN2OS/c17-10-6-5-9(7-11(10)18)8-13-15(22)21(16(23)20-13)14-4-2-1-3-12(14)19/h1-8H,(H,20,23)/b13-8+
• InChIKey: OSMGJNMAUTVZKV-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654918
• PubChem SID: 164286968
• PubChem CID: 2389288

CALCULATED PROPERTIES

• Acid pKa: 10.721374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7997947
• LogD (pH = 7.4): 4.7995934
• Log P: 4.799798
• Molar Refractivity: 94.2187 cm^3
• Polarizability: 35.624035 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.349

Product Information

• Purity: 95%