6-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-benzothiazole

• ChemBase ID: 116023
• Molecular Formular: C10H7N3OS
• Molecular Mass: 217.24708
• Monoisotopic Mass: 217.03098286
• SMILES: n1c(onc1C)c1cc2scnc2cc1
• Canonical SMILES: Cc1noc(n1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C10H7N3OS/c1-6-12-10(14-13-6)7-2-3-8-9(4-7)15-5-11-8/h2-5H,1H3
• InChIKey: XWYLKHSFTZHUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091808
• PubChem SID: 162100505
• PubChem CID: 52903731

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.420154
• LogD (pH = 7.4): 2.4202042
• Log P: 2.4202046
• Molar Refractivity: 67.4708 cm^3
• Polarizability: 22.774584 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.169

Product Information

• Purity: 95+%