2-chloro-N-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide

• ChemBase ID: 72448
• Molecular Formular: C12H12ClN3OS2
• Molecular Mass: 313.82618
• Monoisotopic Mass: 313.0110317
• SMILES: n1c(NC(=O)C(c2ccccc2)Cl)snc1SCC
• Canonical SMILES: CCSc1nsc(n1)NC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C12H12ClN3OS2/c1-2-18-12-15-11(19-16-12)14-10(17)9(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15,16,17)
• InChIKey: ZJGBZSQUCUBWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide
• Synonyms: 2-Chloro-N-[3-(ethylthio)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide

Database IDs

• PubChem SID: 162104195
• PubChem CID: 71300001

CALCULATED PROPERTIES

• Acid pKa: 10.127431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2888017
• LogD (pH = 7.4): 4.288039
• Log P: 4.288811
• Molar Refractivity: 82.0298 cm^3
• Polarizability: 30.38266 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT