3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

• ChemBase ID: 96073
• Molecular Formular: C11H8ClFN2OS
• Molecular Mass: 270.7104232
• Monoisotopic Mass: 270.00298979
• SMILES: n1c(c2c(cccc2F)Cl)c(c(o1)C)C(=S)N
• Canonical SMILES: Fc1cccc(c1c1noc(c1C(=S)N)C)Cl
• InChI: InChI=1S/C11H8ClFN2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17)
• InChIKey: BLDCXVWPXBITNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
• Synonyms: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbothioamide

Database IDs

• CAS Number: 175204-42-9
• MDL Number: MFCD00052560
• PubChem SID: 162082722
• PubChem CID: 2780924

CALCULATED PROPERTIES

• Acid pKa: 9.853083
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0577016
• LogD (pH = 7.4): 3.0590434
• Log P: 3.0576847
• Molar Refractivity: 69.5044 cm^3
• Polarizability: 26.80104 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176°C