[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

Isomeric SMILES

C1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C22H21N3O3S/c23-14-7-15-25(17-8-2-1-3-9-17)21(26)16-28-22(27)13-6-12-20-24-18-10-4-5-11-19(18)29-20/h1-5,8-11H,6-7,12-13,15-16H2