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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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