[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-prop-2-enylbenzoate

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-prop-2-enylbenzoate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 3-allylbenzoate CAS Name: 3-prop-2-enylbenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-prop-2-enylbenzoate Traditional Name: 3-allylbenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC(=CC=C4)CC=C

Isomeric SMILES

CN1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC(=CC=C4)CC=C

InChI

InChI=1S/C21H21N3O3S/c1-3-7-15-8-6-9-16(12-15)20(25)27-19-13-23(2)14-24(19,26)21-22-17-10-4-5-11-18(17)28-21/h3-6,8-12,19H,1,7,13-14H2,2H3