2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H21N3O8S2 — CID 135494903

About 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135494903) has the molecular formula C21H21N3O8S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 135494903
• Molecular Formula: C21H21N3O8S2
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.08
• IUPAC Name: 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C21H21N3O8S2/c1-3-31-17-10-13(12-22-24-21-23-20(27)18(33-21)11-19(25)26)4-9-16(17)32-34(28,29)15-7-5-14(30-2)6-8-15/h4-10,12,18H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)
• InChIKey: POFCRJXIWCCDIW-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 152.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135494903) is 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is POFCRJXIWCCDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8S2/c1-3-31-17-10-13(12-22-24-21-23-20(27)18(33-21)11-19(25)26)4-9-16(17)32-34(28,29)15-7-5-14(30-2)6-8-15/h4-10,12,18H,3,11H2,1-2H3,(H,25,26)(H,23,24,27).

What are the key properties of 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 507.55 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135494903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).