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

Systemtic Name: 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-nitrobenzoate Openeye Name: 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-nitrobenzoate CAS Name: 2-nitrobenzoic 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 2-nitrobenzoate Traditional Name: 2-nitrobenzoic acid 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester Formula: C21H17N3O7S MolecularWeight: 455.44058

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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[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=CC=C3[N+](=O)[O-])OC

InChI

InChI=1S/C21H17N3O7S/c1-28-17-10-9-14(13-18(17)29-2)19-22-23-21(31-19)32-12-6-5-11-30-20(25)15-7-3-4-8-16(15)24(26)27/h3-4,7-10,13H,11-12H2,1-2H3