ethyl 2-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}acetate

• ChemBase ID: 35609
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: n12c(sc(n1)CC(=O)OCC)nc(cc2=O)C
• Canonical SMILES: CCOC(=O)Cc1nn2c(s1)nc(cc2=O)C
• InChI: InChI=1S/C10H11N3O3S/c1-3-16-9(15)5-7-12-13-8(14)4-6(2)11-10(13)17-7/h4H,3,5H2,1-2H3
• InChIKey: MQMVOCWCDBOYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}acetate
• Synonyms: Ethyl (7-methyl-5-oxo-5H-[1,3,4]thiadiazolo-[3,2-a]pyrimidin-2-yl)acetate

Database IDs

• MDL Number: MFCD00620685
• PubChem SID: 160998916
• PubChem CID: 385805

CALCULATED PROPERTIES

• Acid pKa: 17.837448
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3689387
• LogD (pH = 7.4): 1.3689387
• Log P: 1.3689387
• Molar Refractivity: 64.2238 cm^3
• Polarizability: 24.082888 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false