2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C22H20Cl2N2O6S — CID 3986239

About 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 3986239) has the molecular formula C22H20Cl2N2O6S and a molecular weight of 511.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• PubChem CID: 3986239
• Molecular Formula: C22H20Cl2N2O6S
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.04
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• SMILES: COc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccc(Cl)cc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C22H20Cl2N2O6S/c1-30-17-5-3-13(9-18(17)31-2)10-19-21(28)26(22(29)33-19)8-7-25-20(27)12-32-16-6-4-14(23)11-15(16)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,27)
• InChIKey: BCUAYNASPGPGPQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 3986239) is 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccc(Cl)cc3Cl)C2=O)cc1OC.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The InChIKey is BCUAYNASPGPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O6S/c1-30-17-5-3-13(9-18(17)31-2)10-19-21(28)26(22(29)33-19)8-7-25-20(27)12-32-16-6-4-14(23)11-15(16)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,27).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 511.38 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 3986239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).