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

• ChemBase ID: 230705
• Molecular Formular: C10H7F3N2OS
• Molecular Mass: 260.2355896
• Monoisotopic Mass: 260.02311851
• SMILES: N1=C(SCC1=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CSC(=N1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)6-2-1-3-7(4-6)14-9-15-8(16)5-17-9/h1-4H,5H2,(H,14,15,16)
• InChIKey: CRWZRQBAORPLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]amino}-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]amino}-5H-1,3-thiazol-4-one
• Synonyms: 2-(3-Trifluoromethyl-phenylamino)-thiazol-4-one

Database IDs

• MDL Number: MFCD01848776
• PubChem SID: 164286615
• PubChem CID: 939854

CALCULATED PROPERTIES

• Acid pKa: 3.9820786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8900863
• LogD (pH = 7.4): -0.35577133
• Log P: 2.401887
• Molar Refractivity: 59.8255 cm^3
• Polarizability: 21.38858 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%