2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate

C34H32CoN8O10S2-4 — CID 170845298

IUPAC2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate
SMILESCNS(=O)(=O)c1ccc([O-])c(/N=N/C(/C([O-])=N/c2ccccc2)=C(/C)[O-])c1.CNS(=O)(=O)c1ccc([O-])c(/N=N/C(C(=O)Nc2ccccc2)=C(/C)O)c1.[Co]
InChIInChI=1S/2C17H18N4O5S.Co/c2*1-11(22)16(17(24)19-12-6-4-3-5-7-12)21-20-14-10-13(8-9-15(14)23)27(25,26)18-2;/h2*3-10,18,22-23H,1-2H3,(H,19,24);/p-4/b2*16-11-,21-20+;
InChIKeySCMJNEYLCDIJKI-VMLMBHRISA-J
MW835.74 g/mol
LogP2.61
Rot. Bonds12

About 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate

2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate (PubChem CID 170845298) has the molecular formula C34H32CoN8O10S2-4 and a molecular weight of 835.74 g/mol. Its IUPAC name is 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate.

Molecular Properties

Compound Name2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate
PubChem CID170845298
Molecular FormulaC34H32CoN8O10S2-4
Molecular Weight835.74 g/mol
Exact Mass835.10
IUPAC Name2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate
SMILESCNS(=O)(=O)c1ccc([O-])c(/N=N/C(/C([O-])=N/c2ccccc2)=C(/C)[O-])c1.CNS(=O)(=O)c1ccc([O-])c(/N=N/C(C(=O)Nc2ccccc2)=C(/C)O)c1.[Co]
InChIInChI=1S/2C17H18N4O5S.Co/c2*1-11(22)16(17(24)19-12-6-4-3-5-7-12)21-20-14-10-13(8-9-15(14)23)27(25,26)18-2;/h2*3-10,18,22-23H,1-2H3,(H,19,24);/p-4/b2*16-11-,21-20+;
InChIKeySCMJNEYLCDIJKI-VMLMBHRISA-J
XLogP2.61
TPSA295.71 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.74
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;chromium(3+)
CID 135850922
bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron
CID 156592327
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide
CID 166845008
disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
CID 136595430
3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 177442987
2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 170854123
bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron
CID 135990919
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
sodium;6-amino-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-methylnaphthalene-2-sulfonamide;cobalt;3-hydroxy-2-[[2-hydroxy-5-(propan-2-ylsulfamoyl)phenyl]diazenyl]-N-phenylbut-2-enamide
CID 163360368
sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
CID 139174046
sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)
CID 165360930

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate?
The IUPAC name of 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate (CID 170845298) is 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate.
What is the SMILES notation for 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate?
The canonical SMILES for 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate is CNS(=O)(=O)c1ccc([O-])c(/N=N/C(/C([O-])=N/c2ccccc2)=C(/C)[O-])c1.CNS(=O)(=O)c1ccc([O-])c(/N=N/C(C(=O)Nc2ccccc2)=C(/C)O)c1.[Co].
What is the InChIKey of 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate?
The InChIKey is SCMJNEYLCDIJKI-VMLMBHRISA-J. The full InChI is InChI=1S/2C17H18N4O5S.Co/c2*1-11(22)16(17(24)19-12-6-4-3-5-7-12)21-20-14-10-13(8-9-15(14)23)27(25,26)18-2;/h2*3-10,18,22-23H,1-2H3,(H,19,24);/p-4/b2*16-11-,21-20+;.
What are the key properties of 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate?
2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate has a molecular weight of 835.74 g/mol, XLogP of 2.61, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate is sourced from PubChem (CID 170845298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).