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

• ChemBase ID: 810795
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(ccc1)CC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccc(c1)CC
• InChI: InChI=1S/C14H15NO2S/c1-3-10-6-5-7-11(8-10)13-15-12(9-18-13)14(16)17-4-2/h5-9H,3-4H2,1-2H3
• InChIKey: PHUQSPAMXQBGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885278-81-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1609335
• LogD (pH = 7.4): 4.160934
• Log P: 4.160934
• Molar Refractivity: 82.4121 cm^3
• Polarizability: 28.26483 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%