4-[4-methyl-5-[2-(4-morpholin-4-yl-3-nitro-phenyl)carbonyloxyethyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

Systemtic Name: 4-[4-methyl-5-[2-(4-morpholin-4-yl-3-nitro-phenyl)carbonyloxyethyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid Openeye Name: 4-[4-methyl-5-[2-(4-morpholino-3-nitro-benzoyl)oxyethyl]thiazol-3-ium-3-yl]butane-1-sulfonic acid CAS Name: 4-[4-methyl-5-[2-[[4-(4-morpholinyl)-3-nitrophenyl]-oxomethoxy]ethyl]-3-thiazol-3-iumyl]-1-butanesulfonic acid IUPAC Name: 4-[4-methyl-5-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxyethyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid Traditional Name: 4-[4-methyl-5-[2-(4-morpholino-3-nitro-benzoyl)oxyethyl]thiazol-3-ium-3-yl]butane-1-sulfonic acid Formula: C21H28N3O8S2+ MolecularWeight: 514.59232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CCCCS(=O)(=O)O)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(SC=[N+]1CCCCS(=O)(=O)O)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O8S2/c1-16-20(33-15-23(16)7-2-3-13-34(28,29)30)6-10-32-21(25)17-4-5-18(19(14-17)24(26)27)22-8-11-31-12-9-22/h4-5,14-15H,2-3,6-13H2,1H3/p+1