(phenylmethyl) 2-[(3-methyl-2-oxidanylidene-1,3-benzothiazol-3-ium-3-yl)carbonyl]pyrrolidine-1-carboxylate

Systemtic Name: (phenylmethyl) 2-[(3-methyl-2-oxidanylidene-1,3-benzothiazol-3-ium-3-yl)carbonyl]pyrrolidine-1-carboxylate Openeye Name: benzyl 2-(3-methyl-2-oxo-1,3-benzothiazol-3-ium-3-carbonyl)pyrrolidine-1-carboxylate CAS Name: 2-[(3-methyl-2-oxo-1,3-benzothiazol-3-ium-3-yl)-oxomethyl]-1-pyrrolidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(3-methyl-2-oxo-1,3-benzothiazol-3-ium-3-carbonyl)pyrrolidine-1-carboxylate Traditional Name: 2-(2-keto-3-methyl-1,3-benzothiazol-3-ium-3-carbonyl)pyrrolidine-1-carboxylic acid benzyl ester Formula: C21H21N2O4S+ MolecularWeight: 397.46744

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2=CC=CC=C2SC1=O)C(=O)C3CCCN3C(=O)OCC4=CC=CC=C4

Isomeric SMILES

C[N+]1(C2=CC=CC=C2SC1=O)C(=O)C3CCCN3C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C21H21N2O4S/c1-23(17-11-5-6-12-18(17)28-21(23)26)19(24)16-10-7-13-22(16)20(25)27-14-15-8-3-2-4-9-15/h2-6,8-9,11-12,16H,7,10,13-14H2,1H3/q+1