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

Systemtic Name: ethyl (2R)-1-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]methyl]piperidin-1-ium-2-carboxylate Openeye Name: ethyl (2R)-1-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxo-cyclohexa-1,4-dien-1-yl]methyl]piperidin-1-ium-2-carboxylate CAS Name: (2R)-1-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxo-1-cyclohexa-1,4-dienyl]methyl]-2-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (2R)-1-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-oxocyclohexa-1,4-dien-1-yl]methyl]piperidin-1-ium-2-carboxylate Traditional Name: (2R)-1-[[3-(3H-1,3-benzothiazol-2-ylidene)-6-keto-cyclohexa-1,4-dien-1-yl]methyl]piperidin-1-ium-2-carboxylic acid ethyl ester Formula: C22H25N2O3S+ MolecularWeight: 397.5105

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCC[NH+]1CC2=CC(=C3NC4=CC=CC=C4S3)C=CC2=O

Isomeric SMILES

CCOC(=O)[C@H]1CCCC[NH+]1CC2=CC(=C3NC4=CC=CC=C4S3)C=CC2=O

InChI

InChI=1S/C22H24N2O3S/c1-2-27-22(26)18-8-5-6-12-24(18)14-16-13-15(10-11-19(16)25)21-23-17-7-3-4-9-20(17)28-21/h3-4,7,9-11,13,18,23H,2,5-6,8,12,14H2,1H3/p+1/t18-/m1/s1