2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3,5-dinitrobenzoate

Systemtic Name: 2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3,5-dinitrobenzoate Openeye Name: 2-[3-[2-(4-bromophenyl)-2-oxo-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester IUPAC Name: 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid 2-[3-[2-(4-bromophenyl)-2-keto-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C21H17BrN3O7S+ MolecularWeight: 535.34458

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17BrN3O7S/c1-13-20(33-12-23(13)11-19(26)14-2-4-16(22)5-3-14)6-7-32-21(27)15-8-17(24(28)29)10-18(9-15)25(30)31/h2-5,8-10,12H,6-7,11H2,1H3/q+1