N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide

• ChemBase ID: 271280
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: n1c(sc(c1)CNC(=O)C=C)C
• Canonical SMILES: Cc1ncc(s1)CNC(=O)C=C
• InChI: InChI=1S/C8H10N2OS/c1-3-8(11)10-5-7-4-9-6(2)12-7/h3-4H,1,5H2,2H3,(H,10,11)
• InChIKey: GYXNFDFCNFKHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
• Synonyms: N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide

Database IDs

• MDL Number: MFCD14615615
• PubChem SID: 164327190
• PubChem CID: 50987751

CALCULATED PROPERTIES

• Acid pKa: 14.92034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5863663
• LogD (pH = 7.4): 0.58842444
• Log P: 0.5884508
• Molar Refractivity: 48.0561 cm^3
• Polarizability: 18.22491 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.028

Product Information

• Purity: 95%