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

• ChemBase ID: 231603
• Molecular Formular: C17H10Cl2N2O2S
• Molecular Mass: 377.2445
• Monoisotopic Mass: 375.98400393
• SMILES: N1(C(=S)N/C(=C/c2cc(c(cc2)Cl)Cl)/C1=O)C(=O)c1ccccc1
• Canonical SMILES: S=C1N/C(=C/c2ccc(c(c2)Cl)Cl)/C(=O)N1C(=O)c1ccccc1
• InChI: InChI=1S/C17H10Cl2N2O2S/c18-12-7-6-10(8-13(12)19)9-14-16(23)21(17(24)20-14)15(22)11-4-2-1-3-5-11/h1-9H,(H,20,24)/b14-9+
• InChIKey: NFYJNLHVQSZLTR-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976140
• PubChem SID: 164287513
• PubChem CID: 2423968

CALCULATED PROPERTIES

• Acid pKa: 11.004824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.618243
• LogD (pH = 7.4): 4.618138
• Log P: 4.6182446
• Molar Refractivity: 99.5644 cm^3
• Polarizability: 37.65433 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.777

Product Information

• Purity: 95%