3-oxo-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 112116
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: CC(=O)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CC(=O)C
• InChI: InChI=1S/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11)
• InChIKey: IWMDVLIESVGDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: 3-oxo-N-(1,3-thiazol-2-yl)butanamide
• Synonyms: N-2-THIAZOLYLACETOACETAMIDE

Database IDs

• CAS Number: 705-87-3
• PubChem SID: 162097276
• PubChem CID: 12811

CALCULATED PROPERTIES

• Acid pKa: 9.643901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9249688
• LogD (pH = 7.4): -2.269108
• Log P: 0.7758529
• Molar Refractivity: 45.4979 cm^3
• Polarizability: 16.866045 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222616

MP Biomedicals Rare Chemical collection