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

Systemtic Name: [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxidanylidene-propyl] (2R)-2-phenylbutanoate Openeye Name: [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxo-propyl] (2R)-2-phenylbutanoate CAS Name: (2R)-2-phenylbutanoic 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-phenylbutanoate Traditional Name: (2R)-2-phenylbutyric acid [(3Z)-3-cyano-2-keto-3-(3-methyl-1,3-benzothiazol-2-ylidene)propyl] ester Formula: C22H20N2O3S MolecularWeight: 392.4708

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)C(=O)OCC(=O)C(=C2N(C3=CC=CC=C3S2)C)C#N

Isomeric SMILES

CC[C@H](C1=CC=CC=C1)C(=O)OCC(=O)/C(=C\2/N(C3=CC=CC=C3S2)C)/C#N

InChI

InChI=1S/C22H20N2O3S/c1-3-16(15-9-5-4-6-10-15)22(26)27-14-19(25)17(13-23)21-24(2)18-11-7-8-12-20(18)28-21/h4-12,16H,3,14H2,1-2H3/b21-17-/t16-/m1/s1