[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxidanylidene-ethyl] 5-ethoxy-4-methoxy-2-nitro-benzoate

Systemtic Name: [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxidanylidene-ethyl] 5-ethoxy-4-methoxy-2-nitro-benzoate Openeye Name: [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxo-ethyl] 5-ethoxy-4-methoxy-2-nitro-benzoate CAS Name: 5-ethoxy-4-methoxy-2-nitrobenzoic acid [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate Traditional Name: 5-ethoxy-4-methoxy-2-nitro-benzoic acid [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-keto-ethyl] ester Formula: C21H21N3O7S MolecularWeight: 459.47234

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C(=C1)C(=O)OCC(=O)NCCC2=NC3=CC=CC=C3S2)[N+](=O)[O-])OC

Isomeric SMILES

CCOC1=C(C=C(C(=C1)C(=O)OCC(=O)NCCC2=NC3=CC=CC=C3S2)[N+](=O)[O-])OC

InChI

InChI=1S/C21H21N3O7S/c1-3-30-17-10-13(15(24(27)28)11-16(17)29-2)21(26)31-12-19(25)22-9-8-20-23-14-6-4-5-7-18(14)32-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,25)