(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233431
• Molecular Formular: C17H10Cl2F2N2O2S
• Molecular Mass: 415.2413064
• Monoisotopic Mass: 413.98081037
• SMILES: N1(C(=S)N/C(=C\c2c(cc(cc2)Cl)Cl)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(cc2Cl)Cl)/C1=O)F
• InChI: InChI=1S/C17H10Cl2F2N2O2S/c18-10-2-1-9(13(19)8-10)7-14-15(24)23(17(26)22-14)11-3-5-12(6-4-11)25-16(20)21/h1-8,16H,(H,22,26)/b14-7-
• InChIKey: VGKTVUSFOUCTOW-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-5-(2,4-dichlorobenzylidene)-3-[4-(difluoromethoxy)phenyl]-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03961119
• PubChem SID: 164289341
• PubChem CID: 5678275

CALCULATED PROPERTIES

• Acid pKa: 10.726655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4261794
• LogD (pH = 7.4): 5.4259806
• Log P: 5.426183
• Molar Refractivity: 100.4744 cm^3
• Polarizability: 37.962452 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.691

Product Information

• Purity: 95%