2-[2-(1,2-oxazole-5-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115901
• Molecular Formular: C9H7N3O4S
• Molecular Mass: 253.23458
• Monoisotopic Mass: 253.01572672
• SMILES: c1(NC(=O)c2oncc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccno1
• InChI: InChI=1S/C9H7N3O4S/c13-7(14)3-5-4-17-9(11-5)12-8(15)6-1-2-10-16-6/h1-2,4H,3H2,(H,13,14)(H,11,12,15)
• InChIKey: OOXSYPSVTLWBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,2-oxazole-5-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(1,2-oxazole-5-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(isoxazol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD21091747
• PubChem SID: 162100767
• PubChem CID: 52903597

CALCULATED PROPERTIES

• Acid pKa: 3.0505729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7083012
• LogD (pH = 7.4): -3.1301577
• Log P: 0.71631855
• Molar Refractivity: 58.5283 cm^3
• Polarizability: 21.235233 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.359

Product Information

• Purity: 95%