[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

Isomeric SMILES

C1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H19N3O3S/c22-13-6-14-24(16-7-2-1-3-8-16)20(25)15-27-21(26)12-11-19-23-17-9-4-5-10-18(17)28-19/h1-5,7-10H,6,11-12,14-15H2