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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-but-3-enylbenzoate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-but-3-enylbenzoate CAS Name: 4-but-3-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] 4-but-3-enylbenzoate Traditional Name: 4-but-3-enylbenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O3S/c1-3-4-7-16-10-12-17(13-11-16)21(26)28-20-14-24(2)15-25(20,27)22-23-18-8-5-6-9-19(18)29-22/h3,5-6,8-13,20H,1,4,7,14-15H2,2H3