methyl 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 3-[[2-[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 3-[[2-[4-(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=C1)NC(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

InChI

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