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

• ChemBase ID: 263581
• Molecular Formular: C13H8N2O3S
• Molecular Mass: 272.27922
• Monoisotopic Mass: 272.02556313
• SMILES: n12c(=O)c(cnc1scc2c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C13H8N2O3S/c16-11-9(12(17)18)6-14-13-15(11)10(7-19-13)8-4-2-1-3-5-8/h1-7H,(H,17,18)
• InChIKey: XVIVXZZHTYSUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03011515
• PubChem SID: 164319491
• PubChem CID: 24688419

CALCULATED PROPERTIES

• Acid pKa: 3.6219683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.101799704
• LogD (pH = 7.4): -1.5628853
• Log P: 1.7723614
• Molar Refractivity: 71.5727 cm^3
• Polarizability: 26.919613 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.234

Product Information

• Purity: 95%