2-chloro-N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 121491
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: N1=C(NC(=O)CCl)SCC1=O
• Canonical SMILES: ClCC(=O)NC1=NC(=O)CS1
• InChI: InChI=1S/C5H5ClN2O2S/c6-1-3(9)7-5-8-4(10)2-11-5/h1-2H2,(H,7,8,9,10)
• InChIKey: AGRHKIVQHSYGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-oxo-5H-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-(4-oxo-4,5-dihydrothiazol-2-yl)acetamide

Database IDs

• PubChem SID: 162215844
• PubChem CID: 1391741

CALCULATED PROPERTIES

• Acid pKa: 4.774879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98816854
• LogD (pH = 7.4): -2.619821
• Log P: -0.19125395
• Molar Refractivity: 41.7158 cm^3
• Polarizability: 16.33886 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true