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

• ChemBase ID: 233526
• Molecular Formular: C18H13N3OS
• Molecular Mass: 319.38032
• Monoisotopic Mass: 319.07793305
• SMILES: c1(oc(nn1)S)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)c1nnc(o1)S
• InChI: InChI=1S/C18H13N3OS/c1-11-6-8-12(9-7-11)16-10-14(17-20-21-18(23)22-17)13-4-2-3-5-15(13)19-16/h2-10H,1H3,(H,21,23)
• InChIKey: MJDQTFCDEFHVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04608614
• PubChem SID: 164289436
• PubChem CID: 2447382

CALCULATED PROPERTIES

• Acid pKa: 7.5444574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.457277
• LogD (pH = 7.4): 4.2378006
• Log P: 4.461065
• Molar Refractivity: 103.295 cm^3
• Polarizability: 38.235085 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.303

Product Information

• Purity: 95%