5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 234611
• Molecular Formular: C7H7N3OS2
• Molecular Mass: 213.27998
• Monoisotopic Mass: 213.00305386
• SMILES: o1c(nnc1Cc1nc(sc1)C)S
• Canonical SMILES: Sc1nnc(o1)Cc1csc(n1)C
• InChI: InChI=1S/C7H7N3OS2/c1-4-8-5(3-13-4)2-6-9-10-7(12)11-6/h3H,2H2,1H3,(H,10,12)
• InChIKey: YFTYXTRGMJHWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335183
• PubChem SID: 164290521
• PubChem CID: 2115213

CALCULATED PROPERTIES

• Acid pKa: 6.4897337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8149318
• LogD (pH = 7.4): 0.012040198
• Log P: 0.8572551
• Molar Refractivity: 52.9064 cm^3
• Polarizability: 19.524158 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.422

Product Information

• Purity: 95%