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

• ChemBase ID: 37412
• Molecular Formular: C11H6F3NOS2
• Molecular Mass: 289.2966496
• Monoisotopic Mass: 288.98429048
• SMILES: C\1(=C/c2c(cccc2)C(F)(F)F)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccccc2C(F)(F)F)/S1
• InChI: InChI=1S/C11H6F3NOS2/c12-11(13,14)7-4-2-1-3-6(7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5+
• InChIKey: YAFQKXSDJFTZRD-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153568-04-8
• MDL Number: MFCD04969074
• PubChem SID: 161000719
• PubChem CID: 1482025

CALCULATED PROPERTIES

• Acid pKa: 5.525161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3487208
• LogD (pH = 7.4): 2.5339556
• Log P: 3.6088226
• Molar Refractivity: 68.6434 cm^3
• Polarizability: 24.920092 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