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

• ChemBase ID: 78325
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: s1c(ncc1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(s1)C
• InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-8-4-5(2)11-6/h4H,3H2,1-2H3
• InChIKey: VEPAYOCGFBLRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,3-thiazole-2-carboxylate
• Synonyms: 2-(Ethoxycarbonyl)-5-methyl-1,3-thiazole; Ethyl 5-methyl-1,3-thiazole-2-carboxylate; Ethyl 5-methylthiazole-2-carboxylate

Database IDs

• CAS Number: 58334-08-0
• PubChem SID: 162043094
• PubChem CID: 22099264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8157272
• LogD (pH = 7.4): 1.8157291
• Log P: 1.8157293
• Molar Refractivity: 42.5738 cm^3
• Polarizability: 16.230995 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%