[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C16H17N3O3S MolecularWeight: 331.38948

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17N3O3S/c17-9-4-10-18-14(20)11-22-16(21)8-3-7-15-19-12-5-1-2-6-13(12)23-15/h1-2,5-6H,3-4,7-8,10-11H2,(H,18,20)