2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 567068
• Molecular Formular: C14H9N3O3S
• Molecular Mass: 299.30456
• Monoisotopic Mass: 299.03646216
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1oc(nn1)c1occc1
• Canonical SMILES: O=c1n(Cc2nnc(o2)c2ccco2)sc2c1cccc2
• InChI: InChI=1S/C14H9N3O3S/c18-14-9-4-1-2-6-11(9)21-17(14)8-12-15-16-13(20-12)10-5-3-7-19-10/h1-7H,8H2
• InChIKey: BQYBQOPGWCNYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4457045
• LogD (pH = 7.4): 1.4457045
• Log P: 1.4457045
• Molar Refractivity: 86.7629 cm^3
• Polarizability: 29.22931 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.82
• LOG S: -2.08
• Polar Surface Area: 74.06 Å^2
• Rotatable Bonds: 3