5-(2-phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 41616
• Molecular Formular: C11H7N3OS2
• Molecular Mass: 261.32278
• Monoisotopic Mass: 261.00305386
• SMILES: c1(c2nc(sc2)c2ccccc2)oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C11H7N3OS2/c16-11-14-13-9(15-11)8-6-17-10(12-8)7-4-2-1-3-5-7/h1-6H,(H,14,16)
• InChIKey: ZBDHKQLMPKJZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2-phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-Phenyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-ylhydrosulfide

Database IDs

• MDL Number: MFCD00171884
• PubChem SID: 162046379
• PubChem CID: 2764029

CALCULATED PROPERTIES

• Acid pKa: 7.032644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8142445
• LogD (pH = 7.4): 2.3402393
• Log P: 2.8263264
• Molar Refractivity: 89.5063 cm^3
• Polarizability: 26.881773 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249 °C; 247-249°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%