5-(2-phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115801
• Molecular Formular: C11H8N4OS
• Molecular Mass: 244.27242
• Monoisotopic Mass: 244.0418819
• SMILES: c1(c2nc(sc2)c2ccccc2)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C11H8N4OS/c12-11-15-14-9(16-11)8-6-17-10(13-8)7-4-2-1-3-5-7/h1-6H,(H2,12,15)
• InChIKey: YNWHDWDTWQHETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2-phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652955
• PubChem SID: 162100796
• PubChem CID: 49657838

CALCULATED PROPERTIES

• Acid pKa: 12.134479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9041901
• LogD (pH = 7.4): 1.9041857
• Log P: 1.9041932
• Molar Refractivity: 86.1969 cm^3
• Polarizability: 24.93721 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.45

Product Information

• Purity: 95+%