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

Systemtic Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate bromide Openeye Name: 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate bromide CAS Name: 3-nitrobenzoic acid 2-(4-methyl-3-phenacyl-5-thiazol-3-iumyl)ethyl ester bromide IUPAC Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate bromide Traditional Name: 3-nitrobenzoic acid 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl ester bromide Formula: C21H19BrN2O5S MolecularWeight: 491.35496

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19N2O5S.BrH/c1-15-20(29-14-22(15)13-19(24)16-6-3-2-4-7-16)10-11-28-21(25)17-8-5-9-18(12-17)23(26)27;/h2-9,12,14H,10-11,13H2,1H3;1H/q+1;/p-1