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

• ChemBase ID: 807394
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: s1c(nc(c1)c1cc(c(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H15NO2S/c1-4-17-14(16)13-15-12(8-18-13)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3
• InChIKey: LJXASBCPSHJBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886366-54-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.229787
• LogD (pH = 7.4): 4.229787
• Log P: 4.229787
• Molar Refractivity: 72.3641 cm^3
• Polarizability: 28.865831 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%