methyl 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate

• ChemBase ID: 255748
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: N1=C(SCC1=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC1=NC(=O)CS1
• InChI: InChI=1S/C6H7NO3S/c1-10-6(9)2-5-7-4(8)3-11-5/h2-3H2,1H3
• InChIKey: SMHKKWLLJGDZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-oxo-5H-1,3-thiazol-2-yl)acetate
• Synonyms: methyl (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD01557690
• PubChem SID: 164311658
• PubChem CID: 658002

CALCULATED PROPERTIES

• Acid pKa: 12.6371565
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34553805
• LogD (pH = 7.4): -0.34554052
• Log P: -0.34553802
• Molar Refractivity: 39.8332 cm^3
• Polarizability: 15.818397 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.419

Product Information

• Purity: 95%