N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 252395
• Molecular Formular: C13H9ClN2O2S
• Molecular Mass: 292.74076
• Monoisotopic Mass: 292.00732622
• SMILES: c1(nc(NC(=O)CCl)sc1)c1oc2c(c1)cccc2
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H9ClN2O2S/c14-6-12(17)16-13-15-9(7-19-13)11-5-8-3-1-2-4-10(8)18-11/h1-5,7H,6H2,(H,15,16,17)
• InChIKey: MOJHHUUEBHLEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
• Synonyms: N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD08444302
• PubChem SID: 164308305
• PubChem CID: 16227199

CALCULATED PROPERTIES

• Acid pKa: 10.578563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2035396
• LogD (pH = 7.4): 3.2032695
• Log P: 3.203543
• Molar Refractivity: 73.8387 cm^3
• Polarizability: 30.159384 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.878

Product Information

• Purity: 95%