[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Systemtic Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(veratrylamino)ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC

InChI

InChI=1S/C21H22N2O5S/c1-26-16-8-7-14(11-17(16)27-2)12-22-19(24)13-28-21(25)10-9-20-23-15-5-3-4-6-18(15)29-20/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)