2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Benzodioxoles

Organic compounds

Organoheterocyclic compounds

Benzodioxoles

Calculated Property

kind Value Source
logP 3.34 ALOGPS
logS -3.6 ALOGPS
Water Solubility 9.52e-02 g/l ALOGPS
logP 3.52 ChemAxon
IUPAC Name 2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole ChemAxon
Traditional IUPAC Name 2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole ChemAxon
Molecular Weight 360.36 ChemAxon
Monoisotopic Weight 360.058005809 ChemAxon
SMILES COC1=C(F)C=C(CSC2=NN=C(O2)C2=CC3=C(OCO3)C=C2)C=C1 ChemAxon
Molecular Formula C17H13FN2O4S ChemAxon
InChI InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3 ChemAxon
InChIKey InChIKey=TUTZKAQTSPMEBI-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 66.61 ChemAxon
Refractivity 101.43 ChemAxon
Polarizability 36.18 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) -2.1 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glycogen synthase kinase-3 beta : in Human