[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate CAS Name: 4-[(1,3-benzothiazol-2-ylthio)methyl]benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate Traditional Name: 4-[(1,3-benzothiazol-2-ylthio)methyl]benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C20H17N3O3S2 MolecularWeight: 411.49728

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCC3=CC=C(C=C3)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCC3=CC=C(C=C3)C(=O)OCC(=O)NCCC#N

InChI

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