ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate

• ChemBase ID: 264704
• Molecular Formular: C10H11F3N2O4S
• Molecular Mass: 312.2655496
• Monoisotopic Mass: 312.0391625
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)OCC(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O4S/c1-2-18-7(16)3-6-4-20-8(14-6)15-9(17)19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,17)
• InChIKey: FQDDJEPUPYJIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate
• Synonyms: ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate

Database IDs

• MDL Number: MFCD18785443
• PubChem SID: 164320614
• PubChem CID: 52908157

CALCULATED PROPERTIES

• Acid pKa: 12.108629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6546705
• LogD (pH = 7.4): 2.6546786
• Log P: 2.654687
• Molar Refractivity: 63.1297 cm^3
• Polarizability: 23.52223 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%