[2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate

Systemtic Name: [2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate Openeye Name: [2-(2,5-dimethylanilino)-2-oxo-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate CAS Name: 5-(1,3-benzothiazol-2-yl)pentanoic acid [2-(2,5-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)pentanoate Traditional Name: 5-(1,3-benzothiazol-2-yl)valeric acid [2-(2,5-dimethylanilino)-2-keto-ethyl] ester Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)COC(=O)CCCCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)COC(=O)CCCCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C22H24N2O3S/c1-15-11-12-16(2)18(13-15)23-20(25)14-27-22(26)10-6-5-9-21-24-17-7-3-4-8-19(17)28-21/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,23,25)