2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H17N3O7S2 — CID 135433278

IUPAC2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17N3O7S2/c1-28-14-8-7-12(9-15(14)29-31(26,27)13-5-3-2-4-6-13)11-20-22-19-21-18(25)16(30-19)10-17(23)24/h2-9,11,16H,10H2,1H3,(H,23,24)(H,21,22,25)/b20-11+
InChIKeyCLCAVVWEFYYKRN-RGVLZGJSSA-N
MW463.49 g/mol
LogP1.86
Rot. Bonds8

About 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135433278) has the molecular formula C19H17N3O7S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135433278
Molecular FormulaC19H17N3O7S2
Molecular Weight463.49 g/mol
Exact Mass463.05
IUPAC Name2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17N3O7S2/c1-28-14-8-7-12(9-15(14)29-31(26,27)13-5-3-2-4-6-13)11-20-22-19-21-18(25)16(30-19)10-17(23)24/h2-9,11,16H,10H2,1H3,(H,23,24)(H,21,22,25)/b20-11+
InChIKeyCLCAVVWEFYYKRN-RGVLZGJSSA-N
XLogP1.86
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[(E)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135455112
[(2E)-2-((2E)-{3-[(2-chlorobenzyl)oxy]-4-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497992
{2-[(3-Ethoxy-4-{[(4-methylphenyl)sulfonyl]oxy}benzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135433283
2-[(2Z)-2-[(E)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433336
2-[(2Z)-2-[(E)-[3-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433340
2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135439729
[2-({4-[(4-Chlorobenzyl)oxy]-3-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497954
2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135541139
2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137007032
{2-[(4-{[(4-Methylphenyl)sulfonyl]oxy}benzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135433279
2-[(2Z)-2-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497927
{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470672

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135433278) is 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is CLCAVVWEFYYKRN-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O7S2/c1-28-14-8-7-12(9-15(14)29-31(26,27)13-5-3-2-4-6-13)11-20-22-19-21-18(25)16(30-19)10-17(23)24/h2-9,11,16H,10H2,1H3,(H,23,24)(H,21,22,25)/b20-11+.
What are the key properties of 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 463.49 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-[3-(benzenesulfonyloxy)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135433278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).