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

• ChemBase ID: 116135
• Molecular Formular: C9H6N4OS
• Molecular Mass: 218.23514
• Monoisotopic Mass: 218.02623183
• SMILES: c1(c2nc3c(s2)cccc3)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C9H6N4OS/c10-9-13-12-7(14-9)8-11-5-3-1-2-4-6(5)15-8/h1-4H,(H2,10,13)
• InChIKey: IBFZVUMZCVQSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107058
• PubChem CID: 56766296

CALCULATED PROPERTIES

• Acid pKa: 11.743767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3525496
• LogD (pH = 7.4): 1.3525321
• Log P: 1.3525506
• Molar Refractivity: 77.295 cm^3
• Polarizability: 21.53416 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.011

Product Information

• Purity: 95+%