ethyl 2-(3,5-dimethylphenyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 807509
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: s1c(ncc1C(=O)OCC)c1cc(cc(c1)C)C
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C14H15NO2S/c1-4-17-14(16)12-8-15-13(18-12)11-6-9(2)5-10(3)7-11/h5-8H,4H2,1-3H3
• InChIKey: DESLYPYAHPIHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,5-dimethylphenyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3,5-dimethylphenyl)-1,3-thiazole-5-carboxylate
• Synonyms: 2-(3,5-DIMETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.176372
• LogD (pH = 7.4): 4.176376
• Log P: 4.176376
• Molar Refractivity: 83.0084 cm^3
• Polarizability: 28.193508 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%