5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C26H19Cl4NO4S — CID 4063359

About 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4063359) has the molecular formula C26H19Cl4NO4S and a molecular weight of 583.32 g/mol. Its IUPAC name is 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4063359
• Molecular Formula: C26H19Cl4NO4S
• Molecular Weight: 583.32 g/mol
• Exact Mass: 580.98
• IUPAC Name: 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(C=C2SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H19Cl4NO4S/c1-2-34-23-11-15(7-9-22(23)35-14-16-6-8-20(29)21(30)10-16)12-24-25(32)31(26(33)36-24)13-17-18(27)4-3-5-19(17)28/h3-12H,2,13-14H2,1H3
• InChIKey: LAYSYGGSVVFWAW-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.32
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4063359) is 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LAYSYGGSVVFWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl4NO4S/c1-2-34-23-11-15(7-9-22(23)35-14-16-6-8-20(29)21(30)10-16)12-24-25(32)31(26(33)36-24)13-17-18(27)4-3-5-19(17)28/h3-12H,2,13-14H2,1H3.

What are the key properties of 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 583.32 g/mol, XLogP of 8.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4063359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).