N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 236523
• Molecular Formular: C13H8BrF3N2O2S
• Molecular Mass: 393.1790296
• Monoisotopic Mass: 391.94419517
• SMILES: c1(sc(c(n1)C=O)Br)N(c1cc(C(F)(F)F)ccc1)C(=O)C
• Canonical SMILES: O=Cc1nc(sc1Br)N(c1cccc(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C13H8BrF3N2O2S/c1-7(21)19(12-18-10(6-20)11(14)22-12)9-4-2-3-8(5-9)13(15,16)17/h2-6H,1H3
• InChIKey: UJRPQQHTNJBRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD06358056
• PubChem SID: 164292433
• PubChem CID: 2513495

CALCULATED PROPERTIES

• Acid pKa: 19.32096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.275666
• LogD (pH = 7.4): 4.275666
• Log P: 4.275666
• Molar Refractivity: 77.4514 cm^3
• Polarizability: 28.957842 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%