(5E)-5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 263892
• Molecular Formular: C11H6F3NO2S
• Molecular Mass: 273.2310496
• Monoisotopic Mass: 273.0071341
• SMILES: N1C(=O)S/C(=C/c2cc(C(F)(F)F)ccc2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C\c2cccc(c2)C(F)(F)F)/S1
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5+
• InChIKey: NGJLOFCOEOHFKQ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
• Synonyms: 5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD01152003
• PubChem SID: 164319802
• PubChem CID: 1361332

CALCULATED PROPERTIES

• Acid pKa: 7.152639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.71836
• LogD (pH = 7.4): 2.2943857
• Log P: 2.7278075
• Molar Refractivity: 62.1947 cm^3
• Polarizability: 22.43299 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%