2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide

• ChemBase ID: 17683
• Molecular Formular: C9H13BrN2OS
• Molecular Mass: 277.18132
• Monoisotopic Mass: 275.99319605
• SMILES: c1(nc(c(s1)C)CC)NC(=O)C(C)Br
• Canonical SMILES: CCc1nc(sc1C)NC(=O)C(Br)C
• InChI: InChI=1S/C9H13BrN2OS/c1-4-7-6(3)14-9(11-7)12-8(13)5(2)10/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: QZUBVHBFBZKVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide
• Synonyms: 2-Bromo-N-(4-ethyl-5-methyl-thiazol-2-yl)-propionamide

Database IDs

• MDL Number: MFCD06753264
• PubChem SID: 160980990
• PubChem CID: 3164023

CALCULATED PROPERTIES

• Acid pKa: 10.713473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.323364
• LogD (pH = 7.4): 3.3231685
• Log P: 3.323369
• Molar Refractivity: 62.108 cm^3
• Polarizability: 23.074526 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false