(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H18Cl2FNO4S — CID 124664582

About (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664582) has the molecular formula C25H18Cl2FNO4S and a molecular weight of 518.39 g/mol. Its IUPAC name is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664582
• Molecular Formula: C25H18Cl2FNO4S
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.03
• IUPAC Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C25H18Cl2FNO4S/c1-32-22-10-15(6-9-21(22)33-14-17-4-2-3-5-20(17)28)11-23-24(30)29(25(31)34-23)13-16-7-8-18(26)12-19(16)27/h2-12H,13-14H2,1H3/b23-11+
• InChIKey: KPEVVWBTQWWNLW-FOKLQQMPSA-N
• XLogP: 6.96
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	6.96
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-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124664582) is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccccc1F.

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

The InChIKey is KPEVVWBTQWWNLW-FOKLQQMPSA-N. The full InChI is InChI=1S/C25H18Cl2FNO4S/c1-32-22-10-15(6-9-21(22)33-14-17-4-2-3-5-20(17)28)11-23-24(30)29(25(31)34-23)13-16-7-8-18(26)12-19(16)27/h2-12H,13-14H2,1H3/b23-11+.

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

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 518.39 g/mol, XLogP of 6.96, 7 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-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).