5-ethoxy-N-methyl-2-phenyl-1,3-oxazole-4-carbothioamide

• ChemBase ID: 804434
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: o1c(nc(c1OCC)C(=S)NC)c1ccccc1
• Canonical SMILES: CCOc1oc(nc1C(=S)NC)c1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c1-3-16-13-10(12(18)14-2)15-11(17-13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,18)
• InChIKey: FXZNIHMLKWZBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-N-methyl-2-phenyl-1,3-oxazole-4-carbothioamide
• IUPAC Traditional name: 5-ethoxy-N-methyl-2-phenyl-1,3-oxazole-4-carbothioamide
• Synonyms: 5-ETHOXY-N-METHYL-2-PHENYLOXAZOLE-4-CARBOTHIOAMIDE

Database IDs

• CAS Number: 128242-95-5

CALCULATED PROPERTIES

• Acid pKa: 12.183099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5783713
• LogD (pH = 7.4): 2.578365
• Log P: 2.5783715
• Molar Refractivity: 83.9281 cm^3
• Polarizability: 29.008162 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%