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

Systemtic Name: 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3-bromanylbenzoate Openeye Name: 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3-bromobenzoate CAS Name: 3-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 3-bromobenzoate Traditional Name: 3-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(=CC=C3)Br)OC

Isomeric SMILES

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

InChI

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