ethyl 4-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxo-cyclohexa-1,4-dien-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxo-1-cyclohexa-1,4-dienyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxocyclohexa-1,4-dien-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-keto-cyclohexa-1,4-dien-1-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=CC(=C3NC4=CC=CC=C4S3)C=CC2=O

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=CC(=C3NC4=CC=CC=C4S3)C=CC2=O

InChI

InChI=1S/C21H23N3O3S/c1-2-27-21(26)24-11-9-23(10-12-24)14-16-13-15(7-8-18(16)25)20-22-17-5-3-4-6-19(17)28-20/h3-8,13,22H,2,9-12,14H2,1H3/p+1