[1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(3-cyanoanilino)-1-methyl-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [1-(3-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-(3-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC(=C1)C#N)OC(=O)CCCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC(C(=O)NC1=CC=CC(=C1)C#N)OC(=O)CCCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H19N3O3S/c1-14(21(26)23-16-7-4-6-15(12-16)13-22)27-20(25)11-5-10-19-24-17-8-2-3-9-18(17)28-19/h2-4,6-9,12,14H,5,10-11H2,1H3,(H,23,26)