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

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C20H17N3O3S MolecularWeight: 379.43228

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H17N3O3S/c21-12-13-23(15-6-2-1-3-7-15)19(24)14-26-20(25)11-10-18-22-16-8-4-5-9-17(16)27-18/h1-9H,10-11,13-14H2