ethyl 2-ethyl-5-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 815589
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: s1c(nc(c1C)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1nc(sc1C)CC
• InChI: InChI=1S/C9H13NO2S/c1-4-7-10-8(6(3)13-7)9(11)12-5-2/h4-5H2,1-3H3
• InChIKey: WGSHONKFRBXBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethyl-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-ethyl-5-methyl-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-ethyl-5-methylthiazole-4-carboxylate

Database IDs

• CAS Number: 334017-25-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6476028
• LogD (pH = 7.4): 2.6476347
• Log P: 2.6476352
• Molar Refractivity: 51.7922 cm^3
• Polarizability: 19.797825 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%