(5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233430
• Molecular Formular: C15H10F2N2O3S
• Molecular Mass: 336.3133064
• Monoisotopic Mass: 336.03801963
• SMILES: N1(C(=S)N/C(=C\c2occc2)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)N1C(=S)N/C(=C\c2ccco2)/C1=O)F
• InChI: InChI=1S/C15H10F2N2O3S/c16-14(17)22-10-5-3-9(4-6-10)19-13(20)12(18-15(19)23)8-11-2-1-7-21-11/h1-8,14H,(H,18,23)/b12-8-
• InChIKey: FPOBDYPPHUYSMW-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(2-furylmethylene)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03961161
• PubChem SID: 164289340
• PubChem CID: 2377335

CALCULATED PROPERTIES

• Acid pKa: 10.66126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2783363
• LogD (pH = 7.4): 3.278105
• Log P: 3.2783406
• Molar Refractivity: 83.2557 cm^3
• Polarizability: 31.064806 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%