[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(4-methylthiazol-2-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(4-methyl-2-thiazolyl)thio]-5-nitrobenzoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate Traditional Name: 2-[(4-methylthiazol-2-yl)thio]-5-nitro-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C22H22N5O5S2+ MolecularWeight: 500.57058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H21N5O5S2/c1-15-14-33-22(24-15)34-18-6-5-16(27(30)31)12-17(18)21(29)32-13-20(28)26-10-8-25(9-11-26)19-4-2-3-7-23-19/h2-7,12,14H,8-11,13H2,1H3/p+1