2-(2-amino-1,3-thiazol-4-yl)-N-ethylacetamide

• ChemBase ID: 117250
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: n1c(scc1CC(=O)NCC)N
• Canonical SMILES: CCNC(=O)Cc1csc(n1)N
• InChI: InChI=1S/C7H11N3OS/c1-2-9-6(11)3-5-4-12-7(8)10-5/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)
• InChIKey: YBXSPHKRESDROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-N-ethylacetamide
• Synonyms: 2-(2-amino-1,3-thiazol-4-yl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD09864127
• PubChem SID: 162102157
• PubChem CID: 42281840

CALCULATED PROPERTIES

• Acid pKa: 15.097926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24260235
• LogD (pH = 7.4): 0.2839476
• Log P: 0.28450266
• Molar Refractivity: 47.8432 cm^3
• Polarizability: 17.876638 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.144

Product Information

• Purity: 95+%