(4E)-4-[[4-[[5-chloranyl-2,4-bis(fluoranyl)-1,4-dihydropyrimidin-6-yl]amino]-3-sulfo-phenyl]hydrazinylidene]-5-oxidanylidene-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid

Systemtic Name: (4E)-4-[[4-[[5-chloranyl-2,4-bis(fluoranyl)-1,4-dihydropyrimidin-6-yl]amino]-3-sulfo-phenyl]hydrazinylidene]-5-oxidanylidene-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid Openeye Name: (4E)-4-[[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-3-sulfo-phenyl]hydrazono]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid CAS Name: (4E)-4-[[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-3-sulfophenyl]hydrazinylidene]-5-oxo-1-[4-(trioxidanylthio)phenyl]-3-pyrazolecarboxylic acid IUPAC Name: (4E)-4-[[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-3-sulfophenyl]hydrazinylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid Traditional Name: (4E)-4-[[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-3-sulfo-phenyl]hydrazono]-5-keto-1-[4-(trioxidanylthio)phenyl]-2-pyrazoline-3-carboxylic acid Formula: C20H14ClF2N7O9S2 MolecularWeight: 633.946466

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N2C(=O)C(=NNC3=CC(=C(C=C3)NC4=C(C(N=C(N4)F)F)Cl)S(=O)(=O)O)C(=N2)C(=O)O)SOOO

Isomeric SMILES

C1=CC(=CC=C1N2C(=O)/C(=N/NC3=CC(=C(C=C3)NC4=C(C(N=C(N4)F)F)Cl)S(=O)(=O)O)/C(=N2)C(=O)O)SOOO

InChI

InChI=1S/C20H14ClF2N7O9S2/c21-13-16(22)25-20(23)26-17(13)24-11-6-1-8(7-12(11)41(35,36)37)27-28-14-15(19(32)33)29-30(18(14)31)9-2-4-10(5-3-9)40-39-38-34/h1-7,16,24,27,34H,(H,25,26)(H,32,33)(H,35,36,37)/b28-14+