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

• ChemBase ID: 37354
• Molecular Formular: C11H6F3NOS2
• Molecular Mass: 289.2966496
• Monoisotopic Mass: 288.98429048
• SMILES: C\1(=C/c2ccc(cc2)C(F)(F)F)/C(=O)N=C(S1)S
• Canonical SMILES: FC(c1ccc(cc1)/C=C\1/SC(=NC1=O)S)(F)F
• InChI: InChI=1S/C11H6F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5+
• InChIKey: ZXSOIGQCMUHMHG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99460-76-1
• MDL Number: MFCD04969059
• PubChem SID: 161000661
• PubChem CID: 5751612

CALCULATED PROPERTIES

• Acid pKa: 5.5206122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3467968
• LogD (pH = 7.4): 2.5333068
• Log P: 3.6088226
• Molar Refractivity: 68.6434 cm^3
• Polarizability: 24.918854 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false