methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate

• ChemBase ID: 122582
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: n1c(CC(=O)OC)csc1C
• Canonical SMILES: COC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C7H9NO2S/c1-5-8-6(4-11-5)3-7(9)10-2/h4H,3H2,1-2H3
• InChIKey: CURSUWQFJQVUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
• Synonyms: methyl 2-(2-methylthiazol-4-yl)acetate

Database IDs

• PubChem SID: 162216935
• PubChem CID: 17571588

CALCULATED PROPERTIES

• Acid pKa: 19.631363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9233077
• LogD (pH = 7.4): 0.92457974
• Log P: 0.924596
• Molar Refractivity: 41.4118 cm^3
• Polarizability: 16.226088 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true