2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-chloranyl-5-nitro-benzoate bromide

Systemtic Name: 2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-chloranyl-5-nitro-benzoate bromide Openeye Name: 2-[3-[2-(4-bromophenyl)-2-oxo-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 2-chloro-5-nitro-benzoate bromide CAS Name: 2-chloro-5-nitrobenzoic acid 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester bromide IUPAC Name: 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-chloro-5-nitrobenzoate bromide Traditional Name: 2-chloro-5-nitro-benzoic acid 2-[3-[2-(4-bromophenyl)-2-keto-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester bromide Formula: C21H17Br2ClN2O5S MolecularWeight: 604.69608

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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=C(C=CC(=C3)[N+](=O)[O-])Cl.[Br-]

Isomeric SMILES

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

InChI

InChI=1S/C21H17BrClN2O5S.BrH/c1-13-20(31-12-24(13)11-19(26)14-2-4-15(22)5-3-14)8-9-30-21(27)17-10-16(25(28)29)6-7-18(17)23;/h2-7,10,12H,8-9,11H2,1H3;1H/q+1;/p-1