(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C26H21Cl2NO4S — CID 124664609

About (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664609) has the molecular formula C26H21Cl2NO4S and a molecular weight of 514.43 g/mol. Its IUPAC name is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664609
• Molecular Formula: C26H21Cl2NO4S
• Molecular Weight: 514.43 g/mol
• Exact Mass: 513.06
• IUPAC Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H21Cl2NO4S/c1-2-32-23-12-18(8-11-22(23)33-16-17-6-4-3-5-7-17)13-24-25(30)29(26(31)34-24)15-19-9-10-20(27)14-21(19)28/h3-14H,2,15-16H2,1H3/b24-13+
• InChIKey: WJIPLZUCYSFCEF-ZMOGYAJESA-N
• XLogP: 7.21
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	7.21
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 (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124664609) is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccccc1.

What is the InChIKey of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WJIPLZUCYSFCEF-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H21Cl2NO4S/c1-2-32-23-12-18(8-11-22(23)33-16-17-6-4-3-5-7-17)13-24-25(30)29(26(31)34-24)15-19-9-10-20(27)14-21(19)28/h3-14H,2,15-16H2,1H3/b24-13+.

What are the key properties of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 514.43 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).