2-(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 252491
• Molecular Formular: C6H8N2OS2
• Molecular Mass: 188.27052
• Monoisotopic Mass: 188.00780489
• SMILES: n1c(sc(c1C)CC(=O)N)S
• Canonical SMILES: Cc1nc(sc1CC(=O)N)S
• InChI: InChI=1S/C6H8N2OS2/c1-3-4(2-5(7)9)11-6(10)8-3/h2H2,1H3,(H2,7,9)(H,8,10)
• InChIKey: JQJKFRUCYSHTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: 2-(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetamide
• Synonyms: 2-(2-mercapto-4-methyl-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD08444351
• PubChem SID: 164308401
• PubChem CID: 16227245

CALCULATED PROPERTIES

• Acid pKa: 7.2660275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4969761
• LogD (pH = 7.4): 0.15255898
• Log P: 0.50411105
• Molar Refractivity: 46.2549 cm^3
• Polarizability: 17.891932 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.16

Product Information

• Purity: 95%