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

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-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)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C23H23N3O3S MolecularWeight: 421.51202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C23H23N3O3S/c1-17-10-12-18(13-11-17)26(15-5-14-24)22(27)16-29-23(28)9-4-8-21-25-19-6-2-3-7-20(19)30-21/h2-3,6-7,10-13H,4-5,8-9,15-16H2,1H3