ethyl (3S)-1-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H22N3O3S+ MolecularWeight: 348.43988

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=NC3=CC=CC=C3S2

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C17H21N3O3S/c1-2-23-16(22)12-6-5-9-20(10-12)11-15(21)19-17-18-13-7-3-4-8-14(13)24-17/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,19,21)/p+1/t12-/m0/s1