2-(2-amino-1,3-thiazol-4-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 117255
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: n1c(scc1CC(=O)NCC=C)N
• Canonical SMILES: Nc1nc(cs1)CC(=O)NCC=C
• InChI: InChI=1S/C8H11N3OS/c1-2-3-10-7(12)4-6-5-13-8(9)11-6/h2,5H,1,3-4H2,(H2,9,11)(H,10,12)
• InChIKey: TVJFQXSLCNEYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-(2-amino-1,3-thiazol-4-yl)acetamide

Database IDs

• MDL Number: MFCD09864132
• PubChem SID: 162102133
• PubChem CID: 42281845

CALCULATED PROPERTIES

• Acid pKa: 14.9985075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61704457
• LogD (pH = 7.4): 0.65838945
• Log P: 0.65894455
• Molar Refractivity: 52.2573 cm^3
• Polarizability: 19.453705 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.177

Product Information

• Purity: 95+%