ethyl (2S,3R)-2-cyano-3-(4-dimethylaminophenyl)-3-(2-sulfanylidene-1,3-benzothiazol-3-yl)propanoate

Systemtic Name: ethyl (2S,3R)-2-cyano-3-(4-dimethylaminophenyl)-3-(2-sulfanylidene-1,3-benzothiazol-3-yl)propanoate Openeye Name: ethyl (2S,3R)-2-cyano-3-(4-dimethylaminophenyl)-3-(2-thioxo-1,3-benzothiazol-3-yl)propanoate CAS Name: (2S,3R)-2-cyano-3-(4-dimethylaminophenyl)-3-(2-sulfanylidene-1,3-benzothiazol-3-yl)propanoic acid ethyl ester IUPAC Name: ethyl (2S,3R)-2-cyano-3-(4-dimethylaminophenyl)-3-(2-sulfanylidene-1,3-benzothiazol-3-yl)propanoate Traditional Name: (2S,3R)-2-cyano-3-(4-dimethylaminophenyl)-3-(2-thioxo-1,3-benzothiazol-3-yl)propionic acid ethyl ester Formula: C21H21N3O2S2 MolecularWeight: 411.54034

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C#N)C(C1=CC=C(C=C1)N(C)C)N2C3=CC=CC=C3SC2=S

Isomeric SMILES

CCOC(=O)[C@H](C#N)[C@H](C1=CC=C(C=C1)N(C)C)N2C3=CC=CC=C3SC2=S

InChI

InChI=1S/C21H21N3O2S2/c1-4-26-20(25)16(13-22)19(14-9-11-15(12-10-14)23(2)3)24-17-7-5-6-8-18(17)28-21(24)27/h5-12,16,19H,4H2,1-3H3/t16-,19+/m1/s1