2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: 2-[3-(cyanomethyl)-4-methyl-thiazol-3-ium-5-yl]ethyl 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid 2-[3-(cyanomethyl)-4-methyl-5-thiazol-3-iumyl]ethyl ester IUPAC Name: 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid 2-[3-(cyanomethyl)-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C19H21N4O5S+ MolecularWeight: 417.45884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC#N)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(SC=[N+]1CC#N)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H21N4O5S/c1-14-18(29-13-22(14)6-5-20)4-9-28-19(24)15-2-3-16(17(12-15)23(25)26)21-7-10-27-11-8-21/h2-3,12-13H,4,6-11H2,1H3/q+1