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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-ethoxybenzoate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-ethoxybenzoate CAS Name: 4-ethoxybenzoic 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-ethoxybenzoate Traditional Name: 4-ethoxybenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

InChI

InChI=1S/C20H21N3O4S/c1-3-26-15-10-8-14(9-11-15)19(24)27-18-12-22(2)13-23(18,25)20-21-16-6-4-5-7-17(16)28-20/h4-11,18H,3,12-13H2,1-2H3