[2-[(2-cyanophenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-[(2-cyanophenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(2-cyanoanilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(2-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(2-cyanoanilino)-2-keto-ethyl] ester Formula: C20H17N3O3S2 MolecularWeight: 411.49728

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C#N)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

C1=CC=C(C(=C1)C#N)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H17N3O3S2/c21-12-14-6-1-2-7-15(14)22-18(24)13-26-19(25)10-5-11-27-20-23-16-8-3-4-9-17(16)28-20/h1-4,6-9H,5,10-11,13H2,(H,22,24)