4,5-diethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4,5-dicarboxylate

• ChemBase ID: 796003
• Molecular Formular: C16H14F3NO4S
• Molecular Mass: 373.3468696
• Monoisotopic Mass: 373.05956359
• SMILES: s1c(nc(c1C(=O)OCC)C(=O)OCC)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C(=O)OCC)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO4S/c1-3-23-14(21)11-12(15(22)24-4-2)25-13(20-11)9-5-7-10(8-6-9)16(17,18)19/h5-8H,3-4H2,1-2H3
• InChIKey: IVVXZXFSPQFIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4,5-dicarboxylate
• Synonyms: diethyl 2-(4-(trifluoromethyl)phenyl)thiazole-4,5-dicarboxylate

Database IDs

• CAS Number: 444615-63-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.573517
• LogD (pH = 7.4): 4.573517
• Log P: 4.573517
• Molar Refractivity: 95.3016 cm^3
• Polarizability: 32.21974 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%