(2-bromanyl-4-cyano-6-ethoxy-phenyl) (2S)-1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]pyrrolidine-2-carboxylate

Systemtic Name: (2-bromanyl-4-cyano-6-ethoxy-phenyl) (2S)-1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]pyrrolidine-2-carboxylate Openeye Name: (2-bromo-4-cyano-6-ethoxy-phenyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate CAS Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-pyrrolidinecarboxylic acid (2-bromo-4-cyano-6-ethoxyphenyl) ester IUPAC Name: (2-bromo-4-cyano-6-ethoxyphenyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate Traditional Name: (2S)-1-(1,1-diketo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylic acid (2-bromo-4-cyano-6-ethoxy-phenyl) ester Formula: C21H18BrN3O5S MolecularWeight: 504.35372

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C#N)Br)OC(=O)C2CCCN2C3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C#N)Br)OC(=O)[C@@H]2CCCN2C3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H18BrN3O5S/c1-2-29-17-11-13(12-23)10-15(22)19(17)30-21(26)16-7-5-9-25(16)20-14-6-3-4-8-18(14)31(27,28)24-20/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3/t16-/m0/s1