2-benzyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 270395
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: n12c(ncc(c1=O)C(=O)O)sc(c2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)cc(s2)Cc1ccccc1
• InChI: InChI=1S/C14H10N2O3S/c17-12-11(13(18)19)7-15-14-16(12)8-10(20-14)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,18,19)
• InChIKey: PMKPYSURELAEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-benzyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• Synonyms: 2-benzyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09738533
• PubChem SID: 164326305
• PubChem CID: 16791734

CALCULATED PROPERTIES

• Acid pKa: 3.599132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5133656
• LogD (pH = 7.4): -0.9337814
• Log P: 2.409561
• Molar Refractivity: 76.2343 cm^3
• Polarizability: 28.687298 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%