(5E)-5-{[4-(difluoromethoxy)phenyl]methylidene}-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37405
• Molecular Formular: C11H7F2NO2S2
• Molecular Mass: 287.3055864
• Monoisotopic Mass: 286.98862691
• SMILES: C\1(=C/c2ccc(cc2)OC(F)F)/C(=O)N=C(S1)S
• Canonical SMILES: FC(Oc1ccc(cc1)/C=C\1/SC(=NC1=O)S)F
• InChI: InChI=1S/C11H7F2NO2S2/c12-10(13)16-7-3-1-6(2-4-7)5-8-9(15)14-11(17)18-8/h1-5,10H,(H,14,15,17)/b8-5+
• InChIKey: AYWRWQXDWXANHC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-{[4-(difluoromethoxy)phenyl]methylidene}-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-{[4-(difluoromethoxy)phenyl]methylidene}-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-[4-(Difluoromethoxy)benzylidene]-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 337933-33-2
• MDL Number: MFCD04968942
• PubChem SID: 161000712
• PubChem CID: 1870992

CALCULATED PROPERTIES

• Acid pKa: 5.778938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3326154
• LogD (pH = 7.4): 2.4715083
• Log P: 3.500061
• Molar Refractivity: 69.1418 cm^3
• Polarizability: 25.837524 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false