2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid

C22H20N4O6S — CID 135984627

IUPAC2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid
SMILESCNc1cc(S(=O)(=O)O)cc(NN=C(/C=N/c2ccccc2C(=O)O)c2ccccc2)c1O
InChIInChI=1S/C22H20N4O6S/c1-23-18-11-15(33(30,31)32)12-19(21(18)27)25-26-20(14-7-3-2-4-8-14)13-24-17-10-6-5-9-16(17)22(28)29/h2-13,23,25,27H,1H3,(H,28,29)(H,30,31,32)/b24-13+,26-20?
InChIKeyVFQOAJUFMTUFQD-SZPRGUNASA-N
MW468.49 g/mol
LogP3.60
Rot. Bonds8

About 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid

2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid (PubChem CID 135984627) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid
PubChem CID135984627
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid
SMILESCNc1cc(S(=O)(=O)O)cc(NN=C(/C=N/c2ccccc2C(=O)O)c2ccccc2)c1O
InChIInChI=1S/C22H20N4O6S/c1-23-18-11-15(33(30,31)32)12-19(21(18)27)25-26-20(14-7-3-2-4-8-14)13-24-17-10-6-5-9-16(17)22(28)29/h2-13,23,25,27H,1H3,(H,28,29)(H,30,31,32)/b24-13+,26-20?
InChIKeyVFQOAJUFMTUFQD-SZPRGUNASA-N
XLogP3.60
TPSA160.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid?
The IUPAC name of 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid (CID 135984627) is 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid is CNc1cc(S(=O)(=O)O)cc(NN=C(/C=N/c2ccccc2C(=O)O)c2ccccc2)c1O.
What is the InChIKey of 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid?
The InChIKey is VFQOAJUFMTUFQD-SZPRGUNASA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-23-18-11-15(33(30,31)32)12-19(21(18)27)25-26-20(14-7-3-2-4-8-14)13-24-17-10-6-5-9-16(17)22(28)29/h2-13,23,25,27H,1H3,(H,28,29)(H,30,31,32)/b24-13+,26-20?.
What are the key properties of 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid?
2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid has a molecular weight of 468.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid is sourced from PubChem (CID 135984627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).