5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115839
• Molecular Formular: C9H6N4OS
• Molecular Mass: 218.23514
• Monoisotopic Mass: 218.02623183
• SMILES: o1c(nnc1N)c1cc2scnc2cc1
• Canonical SMILES: Nc1nnc(o1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C9H6N4OS/c10-9-13-12-8(14-9)5-1-2-6-7(3-5)15-4-11-6/h1-4H,(H2,10,13)
• InChIKey: DGMCICXHETUOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652971
• PubChem SID: 162100463
• PubChem CID: 49657858

CALCULATED PROPERTIES

• Acid pKa: 12.879808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.974951
• LogD (pH = 7.4): 0.9750037
• Log P: 0.9750058
• Molar Refractivity: 67.3296 cm^3
• Polarizability: 22.155535 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.323

Product Information

• Purity: 95+%