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

Systemtic Name: ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[(3R)-3-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(3R)-3-(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=C(C=C1)NC(=O)C[NH+]2CCCC(C2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCC[C@H](C2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C23H25N3O3S/c1-2-29-23(28)16-9-11-18(12-10-16)24-21(27)15-26-13-5-6-17(14-26)22-25-19-7-3-4-8-20(19)30-22/h3-4,7-12,17H,2,5-6,13-15H2,1H3,(H,24,27)/p+1/t17-/m1/s1