[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxidanylidene-propyl] (2R)-2-phenylsulfanylpropanoate

Systemtic Name: [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxidanylidene-propyl] (2R)-2-phenylsulfanylpropanoate Openeye Name: [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxo-propyl] (2R)-2-phenylsulfanylpropanoate CAS Name: (2R)-2-(phenylthio)propanoic acid [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] ester IUPAC Name: [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] (2R)-2-phenylsulfanylpropanoate Traditional Name: (2R)-2-(phenylthio)propionic acid [(3Z)-3-cyano-2-keto-3-(3-methyl-1,3-benzothiazol-2-ylidene)propyl] ester Formula: C21H18N2O3S2 MolecularWeight: 410.50922

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCC(=O)C(=C1N(C2=CC=CC=C2S1)C)C#N)SC3=CC=CC=C3

Isomeric SMILES

C[C@H](C(=O)OCC(=O)/C(=C\1/N(C2=CC=CC=C2S1)C)/C#N)SC3=CC=CC=C3

InChI

InChI=1S/C21H18N2O3S2/c1-14(27-15-8-4-3-5-9-15)21(25)26-13-18(24)16(12-22)20-23(2)17-10-6-7-11-19(17)28-20/h3-11,14H,13H2,1-2H3/b20-16-/t14-/m1/s1