ethyl 4-(4-ethylphenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 807390
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: s1c(nc(c1)c1ccc(cc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)CC
• InChI: InChI=1S/C14H15NO2S/c1-3-10-5-7-11(8-6-10)12-9-18-13(15-12)14(16)17-4-2/h5-9H,3-4H2,1-2H3
• InChIKey: IRUJULQODDSPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-ethylphenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(4-ethylphenyl)-1,3-thiazole-2-carboxylate
• Synonyms: 4-(4-ETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.160934
• LogD (pH = 7.4): 4.160934
• Log P: 4.160934
• Molar Refractivity: 71.9239 cm^3
• Polarizability: 28.9433 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%