2-[({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)sulfanyl]acetic acid

• ChemBase ID: 254409
• Molecular Formular: C9H8N2O3S2
• Molecular Mass: 256.30142
• Monoisotopic Mass: 255.99763413
• SMILES: n12c(nc(cc1=O)CSCC(=O)O)scc2
• Canonical SMILES: OC(=O)CSCc1cc(=O)n2c(n1)scc2
• InChI: InChI=1S/C9H8N2O3S2/c12-7-3-6(4-15-5-8(13)14)10-9-11(7)1-2-16-9/h1-3H,4-5H2,(H,13,14)
• InChIKey: YBLIDSVDNAXNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD09971342
• PubChem SID: 164310319
• PubChem CID: 17604703

CALCULATED PROPERTIES

• Acid pKa: 3.791012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0193808
• LogD (pH = 7.4): -2.5749905
• Log P: 0.6914971
• Molar Refractivity: 64.2439 cm^3
• Polarizability: 24.070084 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.633

Product Information

• Purity: 95%