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

• ChemBase ID: 247447
• Molecular Formular: C10H11N3OS2
• Molecular Mass: 253.34384
• Monoisotopic Mass: 253.03435399
• SMILES: c1(nc(sc1)N)c1sc(cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(s1)c1csc(n1)N
• InChI: InChI=1S/C10H11N3OS2/c1-6(14)12-4-7-2-3-9(16-7)8-5-15-10(11)13-8/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: LZIBDLQALINWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655430
• PubChem SID: 164303357
• PubChem CID: 2560398

CALCULATED PROPERTIES

• Acid pKa: 15.18466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3666258
• LogD (pH = 7.4): 1.3745389
• Log P: 1.3746408
• Molar Refractivity: 64.7955 cm^3
• Polarizability: 25.606134 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.031

Product Information

• Purity: 95%