7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 308986
• Molecular Formular: C7H4N2O3S
• Molecular Mass: 196.18326
• Monoisotopic Mass: 195.994263
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)O
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)O
• InChI: InChI=1S/C7H4N2O3S/c10-5-3-4(6(11)12)9-1-2-13-7(9)8-5/h1-3H,(H,11,12)
• InChIKey: JNYBSNXHAWFFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 33304-84-6
• MDL Number: MFCD12827515

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.479918
• LogD (pH = 7.4): -3.2862792
• Log P: 0.21213695
• Molar Refractivity: 47.3186 cm^3
• Polarizability: 17.363384 Å^3
• Polar Surface Area: 69.97 Å^2