N-{[5-(2-amino-1,3-thiazol-4-yl)furan-2-yl]methyl}acetamide

• ChemBase ID: 250883
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(nc(sc1)N)c1oc(cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(o1)c1csc(n1)N
• InChI: InChI=1S/C10H11N3O2S/c1-6(14)12-4-7-2-3-9(15-7)8-5-16-10(11)13-8/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: HMOORGLQDZENJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-amino-1,3-thiazol-4-yl)furan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(2-amino-1,3-thiazol-4-yl)furan-2-yl]methyl}acetamide
• Synonyms: N-{[5-(2-amino-1,3-thiazol-4-yl)-2-furyl]methyl}acetamide

Database IDs

• MDL Number: MFCD07838302
• PubChem SID: 164306793
• PubChem CID: 7064095

CALCULATED PROPERTIES

• Acid pKa: 14.805521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4417546
• LogD (pH = 7.4): 0.4452563
• Log P: 0.44530115
• Molar Refractivity: 60.3899 cm^3
• Polarizability: 23.823471 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.521

Product Information

• Purity: 95%