1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 806407
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: C(=O)(C)c1sc(nc1C)NC
• Canonical SMILES: CNc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C7H10N2OS/c1-4-6(5(2)10)11-7(8-3)9-4/h1-3H3,(H,8,9)
• InChIKey: UDDDILVYEDVGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]ethanone
• Synonyms: 1-(4-METHYL-2-(METHYLAMINO)THIAZOL-5-YL)ETHANONE

Database IDs

• CAS Number: 94284-66-9

CALCULATED PROPERTIES

• Acid pKa: 15.104476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6102712
• LogD (pH = 7.4): 0.61052066
• Log P: 0.6105238
• Molar Refractivity: 45.7119 cm^3
• Polarizability: 16.637405 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%