1-(2-amino-5-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 310334
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1(nc(sc1C)N)C(=O)C
• Canonical SMILES: Nc1sc(c(n1)C(=O)C)C
• InChI: InChI=1S/C6H8N2OS/c1-3(9)5-4(2)10-6(7)8-5/h1-2H3,(H2,7,8)
• InChIKey: WKWHVCYMDPRLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(2-amino-5-methyl-1,3-thiazol-4-yl)ethanone

Database IDs

• CAS Number: 40353-62-6
• MDL Number: MFCD08692000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0701511
• LogD (pH = 7.4): 1.0766379
• Log P: 1.0767213
• Molar Refractivity: 40.5272 cm^3
• Polarizability: 14.813683 Å^3
• Polar Surface Area: 55.98 Å^2