3-(5-chloranyl-1,3-benzothiazol-2-yl)propanethioyl 1-(methylamino)piperidin-1-ium-1-carboxylate

Systemtic Name: 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanethioyl 1-(methylamino)piperidin-1-ium-1-carboxylate Openeye Name: 3-(5-chloro-1,3-benzothiazol-2-yl)propanethioyl 1-(methylamino)piperidin-1-ium-1-carboxylate CAS Name: 1-(methylamino)-1-piperidin-1-iumcarboxylic acid [3-(5-chloro-1,3-benzothiazol-2-yl)-1-sulfanylidenepropyl] ester IUPAC Name: 3-(5-chloro-1,3-benzothiazol-2-yl)propanethioyl 1-(methylamino)piperidin-1-ium-1-carboxylate Traditional Name: 1-(methylamino)piperidin-1-ium-1-carboxylic acid 3-(5-chloro-1,3-benzothiazol-2-yl)propanethioyl ester Formula: C17H21ClN3O2S2+ MolecularWeight: 398.95054

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Descriptors Computed from Structure

Canonical SMILES:

CN[N+]1(CCCCC1)C(=O)OC(=S)CCC2=NC3=C(S2)C=CC(=C3)Cl

Isomeric SMILES

CN[N+]1(CCCCC1)C(=O)OC(=S)CCC2=NC3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C17H21ClN3O2S2/c1-19-21(9-3-2-4-10-21)17(22)23-16(24)8-7-15-20-13-11-12(18)5-6-14(13)25-15/h5-6,11,19H,2-4,7-10H2,1H3/q+1