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

• ChemBase ID: 231289
• Molecular Formular: C17H10ClN3OS
• Molecular Mass: 339.7988
• Monoisotopic Mass: 339.02331064
• SMILES: c1(oc(nn1)S)c1cc(nc2c1cccc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2ccccc2c(c1)c1nnc(o1)S
• InChI: InChI=1S/C17H10ClN3OS/c18-11-7-5-10(6-8-11)15-9-13(16-20-21-17(23)22-16)12-3-1-2-4-14(12)19-15/h1-9H,(H,21,23)
• InChIKey: WQFIZYYTEQSHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980964
• PubChem SID: 164287199
• PubChem CID: 2363658

CALCULATED PROPERTIES

• Acid pKa: 7.4282575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5467596
• LogD (pH = 7.4): 4.2795453
• Log P: 4.551688
• Molar Refractivity: 103.0586 cm^3
• Polarizability: 38.264793 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.519

Product Information

• Purity: 95%