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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-hex-4-ynyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] furan-2-carboxylate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-hex-4-ynyl-3-oxido-imidazolidin-3-ium-4-yl] furan-2-carboxylate CAS Name: 2-furancarboxylic acid [3-(1,3-benzothiazol-2-yl)-1-hex-4-ynyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(1,3-benzothiazol-2-yl)-1-hex-4-ynyl-3-oxidoimidazolidin-3-ium-4-yl] furan-2-carboxylate Traditional Name: furan-2-carboxylic acid [3-(1,3-benzothiazol-2-yl)-1-hex-4-ynyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCCCN1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC=CO4

Isomeric SMILES

CC#CCCCN1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC=CO4

InChI

InChI=1S/C21H21N3O4S/c1-2-3-4-7-12-23-14-19(28-20(25)17-10-8-13-27-17)24(26,15-23)21-22-16-9-5-6-11-18(16)29-21/h5-6,8-11,13,19H,4,7,12,14-15H2,1H3