(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H18Cl2N2O4S — CID 124664727

About (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664727) has the molecular formula C24H18Cl2N2O4S and a molecular weight of 501.39 g/mol. Its IUPAC name is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664727
• Molecular Formula: C24H18Cl2N2O4S
• Molecular Weight: 501.39 g/mol
• Exact Mass: 500.04
• IUPAC Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccncc1
• InChI: InChI=1S/C24H18Cl2N2O4S/c1-31-21-10-16(2-5-20(21)32-14-15-6-8-27-9-7-15)11-22-23(29)28(24(30)33-22)13-17-3-4-18(25)12-19(17)26/h2-12H,13-14H2,1H3/b22-11+
• InChIKey: PNUCEFQGPIFRNF-SSDVNMTOSA-N
• XLogP: 6.21
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124664727) is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccncc1.

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

The InChIKey is PNUCEFQGPIFRNF-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4S/c1-31-21-10-16(2-5-20(21)32-14-15-6-8-27-9-7-15)11-22-23(29)28(24(30)33-22)13-17-3-4-18(25)12-19(17)26/h2-12H,13-14H2,1H3/b22-11+.

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

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 501.39 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).