4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-bromanylbenzoate

Systemtic Name: 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-bromanylbenzoate Openeye Name: 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-bromobenzoate CAS Name: 4-bromobenzoic acid 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester IUPAC Name: 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-bromobenzoate Traditional Name: 4-bromobenzoic acid 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester Formula: C21H17BrN2O5S MolecularWeight: 489.33908

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)Br)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)Br)OC

InChI

InChI=1S/C21H17BrN2O5S/c1-26-17-10-7-15(13-18(17)27-2)19-23-24-21(29-19)30-12-4-3-11-28-20(25)14-5-8-16(22)9-6-14/h5-10,13H,11-12H2,1-2H3