5-chloranyl-2-[[(E)-2-cyano-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxidanylidene-prop-1-enyl]sulfamoyl]-4-methyl-benzenethiolate

Systemtic Name: 5-chloranyl-2-[[(E)-2-cyano-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxidanylidene-prop-1-enyl]sulfamoyl]-4-methyl-benzenethiolate Openeye Name: 5-chloro-2-[[(E)-2-cyano-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-prop-1-enyl]sulfamoyl]-4-methyl-benzenethiolate CAS Name: 5-chloro-2-[[(E)-2-cyano-1-[4-(dimethylamino)-1-pyridin-1-iumyl]-3-ethoxy-3-oxoprop-1-enyl]sulfamoyl]-4-methylbenzenethiolate IUPAC Name: 5-chloro-2-[[(E)-2-cyano-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxoprop-1-enyl]sulfamoyl]-4-methylbenzenethiolate Traditional Name: 5-chloro-2-[[(E)-2-cyano-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-keto-prop-1-enyl]sulfamoyl]-4-methyl-benzenethiolate Formula: C20H21ClN4O4S2 MolecularWeight: 480.98814

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=C(NS(=O)(=O)C1=C(C=C(C(=C1)C)Cl)[S-])[N+]2=CC=C(C=C2)N(C)C)C#N

Isomeric SMILES

CCOC(=O)/C(=C(/NS(=O)(=O)C1=C(C=C(C(=C1)C)Cl)[S-])\[N+]2=CC=C(C=C2)N(C)C)/C#N

InChI

InChI=1S/C20H21ClN4O4S2/c1-5-29-20(26)15(12-22)19(25-8-6-14(7-9-25)24(3)4)23-31(27,28)18-10-13(2)16(21)11-17(18)30/h6-11H,5H2,1-4H3,(H-,23,26,30)