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

• ChemBase ID: 34432
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: O(c1nc(c(s1)C(=O)OCC)C)CC
• Canonical SMILES: CCOc1nc(c(s1)C(=O)OCC)C
• InChI: InChI=1S/C9H13NO3S/c1-4-12-8(11)7-6(3)10-9(14-7)13-5-2/h4-5H2,1-3H3
• InChIKey: DLLGPMLSJYMNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027071
• PubChem SID: 160997739
• PubChem CID: 25219475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1395197
• LogD (pH = 7.4): 2.1395197
• Log P: 2.1395197
• Molar Refractivity: 53.101 cm^3
• Polarizability: 20.615618 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false