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

• ChemBase ID: 231617
• Molecular Formular: C19H14Cl2N2O4S
• Molecular Mass: 437.29646
• Monoisotopic Mass: 436.0051333
• SMILES: N1(C(=S)N/C(=C/c2cc(c(cc2)OC)OC)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/NC(=S)N(C1=O)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C19H14Cl2N2O4S/c1-26-15-6-3-10(8-16(15)27-2)7-14-18(25)23(19(28)22-14)17(24)12-5-4-11(20)9-13(12)21/h3-9H,1-2H3,(H,22,28)/b14-7+
• InChIKey: YBQOOTWWBXFKCY-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976139
• PubChem SID: 164287527
• PubChem CID: 5909771

CALCULATED PROPERTIES

• Acid pKa: 11.004245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.302901
• LogD (pH = 7.4): 4.302795
• Log P: 4.3029017
• Molar Refractivity: 112.4908 cm^3
• Polarizability: 42.73147 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.555

Product Information

• Purity: 95%