5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 115944
• Molecular Formular: C11H9N3OS2
• Molecular Mass: 263.33866
• Monoisotopic Mass: 263.01870392
• SMILES: n1c(sc2c1cccc2)CCc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H9N3OS2/c16-11-14-13-9(15-11)5-6-10-12-7-3-1-2-4-8(7)17-10/h1-4H,5-6H2,(H,14,16)
• InChIKey: HWCVKVFFWRYYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091758
• PubChem SID: 162100772
• PubChem CID: 52903627

CALCULATED PROPERTIES

• Acid pKa: 6.836449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.120367
• LogD (pH = 7.4): 1.5273092
• Log P: 2.1399524
• Molar Refractivity: 68.7264 cm^3
• Polarizability: 26.9364 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.348

Product Information

• Purity: 95%