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

• ChemBase ID: 235734
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(sc(nc1C)C(C)C)C(=O)C
• Canonical SMILES: CC(c1nc(c(s1)C(=O)C)C)C
• InChI: InChI=1S/C9H13NOS/c1-5(2)9-10-6(3)8(12-9)7(4)11/h5H,1-4H3
• InChIKey: ZOEMIHCXMCFTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14588465
• PubChem SID: 164291644
• PubChem CID: 59459360

CALCULATED PROPERTIES

• Acid pKa: 14.853518
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.820011
• LogD (pH = 7.4): 1.8200816
• Log P: 1.8200825
• Molar Refractivity: 49.6869 cm^3
• Polarizability: 19.070267 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%