methyl 3-oxo-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}propanoate

• ChemBase ID: 62519
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: n12c(=O)c(cnc1scc2)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C10H8N2O4S/c1-16-8(14)4-7(13)6-5-11-10-12(9(6)15)2-3-17-10/h2-3,5H,4H2,1H3
• InChIKey: KTNFODZIFGQZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}propanoate
• IUPAC Traditional name: methyl 3-oxo-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}propanoate
• Synonyms: 3-Oxo-3-(5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)-propionic acid methyl ester

Database IDs

• MDL Number: MFCD16621802
• PubChem SID: 162028258
• PubChem CID: 46949926

CALCULATED PROPERTIES

• Acid pKa: 9.483414
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8421598
• LogD (pH = 7.4): 0.83863795
• Log P: 0.84220487
• Molar Refractivity: 60.5539 cm^3
• Polarizability: 23.205736 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false