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

Systemtic Name: methyl 2-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C22H24N3O3S+ MolecularWeight: 410.50926

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O3S/c1-28-22(27)15-8-2-3-9-16(15)23-20(26)14-25-13-7-6-11-18(25)21-24-17-10-4-5-12-19(17)29-21/h2-5,8-10,12,18H,6-7,11,13-14H2,1H3,(H,23,26)/p+1/t18-/m1/s1