2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C22H21ClN4O6S — CID 168621799

About 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621799) has the molecular formula C22H21ClN4O6S and a molecular weight of 504.95 g/mol. Its IUPAC name is 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 168621799
• Molecular Formula: C22H21ClN4O6S
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.09
• IUPAC Name: 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H21ClN4O6S/c1-2-32-17-9-13(11-24-27-22-26-21(31)18(34-22)10-20(29)30)7-8-16(17)33-12-19(28)25-15-6-4-3-5-14(15)23/h3-9,11,18H,2,10,12H2,1H3,(H,25,28)(H,29,30)(H,26,27,31)
• InChIKey: FLESQGXGKALCLB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621799) is 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

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

The canonical SMILES for 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is FLESQGXGKALCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6S/c1-2-32-17-9-13(11-24-27-22-26-21(31)18(34-22)10-20(29)30)7-8-16(17)33-12-19(28)25-15-6-4-3-5-14(15)23/h3-9,11,18H,2,10,12H2,1H3,(H,25,28)(H,29,30)(H,26,27,31).

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

2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 504.95 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).