5-[2-(pyridin-2-yl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 230958
• Molecular Formular: C16H10N4OS
• Molecular Mass: 306.3418
• Monoisotopic Mass: 306.05753196
• SMILES: c1(oc(nn1)S)c1cc(nc2c1cccc2)c1ncccc1
• Canonical SMILES: Sc1nnc(o1)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C16H10N4OS/c22-16-20-19-15(21-16)11-9-14(13-7-3-4-8-17-13)18-12-6-2-1-5-10(11)12/h1-9H,(H,20,22)
• InChIKey: IHOLIHFSWZBRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyridin-2-yl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[2-(pyridin-2-yl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-Pyridin-2-yl-quinolin-4-yl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03964677
• PubChem SID: 164286868
• PubChem CID: 2384556

CALCULATED PROPERTIES

• Acid pKa: 7.3581696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1088593
• LogD (pH = 7.4): 2.8109105
• Log P: 3.1158211
• Molar Refractivity: 95.7249 cm^3
• Polarizability: 35.538685 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.577

Product Information

• Purity: 95%