2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 81027
• Molecular Formular: C14H9Cl3N4O2S
• Molecular Mass: 403.67086
• Monoisotopic Mass: 401.95117959
• SMILES: s1c(nnc1NC(=O)CCl)c1c(onc1c1c(cccc1Cl)Cl)C
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H9Cl3N4O2S/c1-6-10(13-19-20-14(24-13)18-9(22)5-15)12(21-23-6)11-7(16)3-2-4-8(11)17/h2-4H,5H2,1H3,(H,18,20,22)
• InChIKey: PRWQWHDCYNGDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide

Database IDs

• MDL Number: MFCD02089562
• PubChem SID: 162068146
• PubChem CID: 2776866

CALCULATED PROPERTIES

• Acid pKa: 10.230031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.03763
• LogD (pH = 7.4): 4.0370283
• Log P: 4.037638
• Molar Refractivity: 106.5458 cm^3
• Polarizability: 36.88844 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true