2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2,4-dinitrobenzoate

Systemtic Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2,4-dinitrobenzoate Openeye Name: 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl 2,4-dinitrobenzoate CAS Name: 2,4-dinitrobenzoic acid 2-(4-methyl-3-phenacyl-5-thiazol-3-iumyl)ethyl ester IUPAC Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2,4-dinitrobenzoate Traditional Name: 2,4-dinitrobenzoic acid 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl ester Formula: C21H18N3O7S+ MolecularWeight: 456.44852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H18N3O7S/c1-14-20(32-13-22(14)12-19(25)15-5-3-2-4-6-15)9-10-31-21(26)17-8-7-16(23(27)28)11-18(17)24(29)30/h2-8,11,13H,9-10,12H2,1H3/q+1