5-({[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 57674
• Molecular Formular: C12H9ClN4OS2
• Molecular Mass: 324.80906
• Monoisotopic Mass: 323.99063061
• SMILES: s1c(nnc1N)SCc1nc(oc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1occ(n1)CSc1nnc(s1)N
• InChI: InChI=1S/C12H9ClN4OS2/c13-8-3-1-7(2-4-8)10-15-9(5-18-10)6-19-12-17-16-11(14)20-12/h1-5H,6H2,(H2,14,16)
• InChIKey: MBBRCWANRJMRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-({[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-({[2-(4-Chlorophenyl)-1,3-oxazol-4-yl]-methyl}thio)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD05999018
• PubChem SID: 162062437
• PubChem CID: 2220154

CALCULATED PROPERTIES

• Acid pKa: 14.464542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9813976
• LogD (pH = 7.4): 2.9814005
• Log P: 2.9814005
• Molar Refractivity: 92.6489 cm^3
• Polarizability: 31.084906 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false