[3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] furan-2-carboxylate

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] furan-2-carboxylate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-(1,1-dimethylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] furan-2-carboxylate CAS Name: 2-furancarboxylic acid [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] furan-2-carboxylate Traditional Name: furan-2-carboxylic acid [3-(1,3-benzothiazol-2-yl)-1-(1,1-dimethylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H19N3O4S MolecularWeight: 397.44756

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#C)N1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC=CO4

Isomeric SMILES

CC(C)(C#C)N1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC=CO4

InChI

InChI=1S/C20H19N3O4S/c1-4-20(2,3)22-12-17(27-18(24)15-9-7-11-26-15)23(25,13-22)19-21-14-8-5-6-10-16(14)28-19/h1,5-11,17H,12-13H2,2-3H3