2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 22491
• Molecular Formular: C6H5F3N2OS
• Molecular Mass: 210.1769096
• Monoisotopic Mass: 210.00746845
• SMILES: s1c(nc(c1C(=O)N)C(F)(F)F)C
• Canonical SMILES: Cc1sc(c(n1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C6H5F3N2OS/c1-2-11-4(6(7,8)9)3(13-2)5(10)12/h1H3,(H2,10,12)
• InChIKey: HTIHRJDIZSTSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• Synonyms: 2-Methyl-4-trifluoromethyl-1,3-thiazole-5-carboxamide; 2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

Database IDs

• MDL Number: MFCD00202348
• PubChem SID: 160985798
• PubChem CID: 1486081

CALCULATED PROPERTIES

• Acid pKa: 11.917206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0018816
• LogD (pH = 7.4): 1.0018936
• Log P: 1.0018818
• Molar Refractivity: 40.1713 cm^3
• Polarizability: 14.38832 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 45 oC; 42-45°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false