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

• ChemBase ID: 34117
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: s1c(nc(c1C(=O)OC)CC)C
• Canonical SMILES: COC(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C8H11NO2S/c1-4-6-7(8(10)11-3)12-5(2)9-6/h4H2,1-3H3
• InChIKey: WTLFIDLXGOXCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027009
• PubChem SID: 160997424
• PubChem CID: 25219505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7229044
• LogD (pH = 7.4): 1.7229254
• Log P: 1.7229258
• Molar Refractivity: 46.7349 cm^3
• Polarizability: 17.970478 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false