2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid

C19H14N4O7S — CID 20832866

IUPAC2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1N/N=c1/c(=O)cc/c(=N\Nc2cccc(S(=O)(=O)O)c2)c1=O
InChIInChI=1S/C19H14N4O7S/c24-16-9-8-15(22-20-11-4-3-5-12(10-11)31(28,29)30)18(25)17(16)23-21-14-7-2-1-6-13(14)19(26)27/h1-10,20-21H,(H,26,27)(H,28,29,30)/b22-15+,23-17-
InChIKeyCPVSPAVSUVTIDU-LTQVYNCTSA-N
MW442.41 g/mol
LogP0.08
Rot. Bonds6

About 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid

2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid (PubChem CID 20832866) has the molecular formula C19H14N4O7S and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid
PubChem CID20832866
Molecular FormulaC19H14N4O7S
Molecular Weight442.41 g/mol
Exact Mass442.06
IUPAC Name2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1N/N=c1/c(=O)cc/c(=N\Nc2cccc(S(=O)(=O)O)c2)c1=O
InChIInChI=1S/C19H14N4O7S/c24-16-9-8-15(22-20-11-4-3-5-12(10-11)31(28,29)30)18(25)17(16)23-21-14-7-2-1-6-13(14)19(26)27/h1-10,20-21H,(H,26,27)(H,28,29,30)/b22-15+,23-17-
InChIKeyCPVSPAVSUVTIDU-LTQVYNCTSA-N
XLogP0.08
TPSA174.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
CID 73170005
4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 6366478
4-[(2E)-2-[(5E)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 58321341
disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170846787
4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 91617508
4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 138395874
4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 54604875
4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 57356284
sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 54598716
sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 91617503
5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid
CID 58810932
(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane
CID 172959457

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid (CID 20832866) is 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid is O=C(O)c1ccccc1N/N=c1/c(=O)cc/c(=N\Nc2cccc(S(=O)(=O)O)c2)c1=O.
What is the InChIKey of 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid?
The InChIKey is CPVSPAVSUVTIDU-LTQVYNCTSA-N. The full InChI is InChI=1S/C19H14N4O7S/c24-16-9-8-15(22-20-11-4-3-5-12(10-11)31(28,29)30)18(25)17(16)23-21-14-7-2-1-6-13(14)19(26)27/h1-10,20-21H,(H,26,27)(H,28,29,30)/b22-15+,23-17-.
What are the key properties of 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid?
2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid has a molecular weight of 442.41 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 20832866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).