ethyl 2-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: ethyl 2-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoic acid ethyl ester Formula: C23H26N3O3S+ MolecularWeight: 424.53584

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCCCC2C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCCC[C@@H]2C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C23H25N3O3S/c1-2-29-23(28)16-9-3-4-10-17(16)24-21(27)15-26-14-8-7-12-19(26)22-25-18-11-5-6-13-20(18)30-22/h3-6,9-11,13,19H,2,7-8,12,14-15H2,1H3,(H,24,27)/p+1/t19-/m1/s1