5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H16ClFINO3S — CID 3595300

About 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3595300) has the molecular formula C24H16ClFINO3S and a molecular weight of 579.82 g/mol. Its IUPAC name is 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3595300
• Molecular Formula: C24H16ClFINO3S
• Molecular Weight: 579.82 g/mol
• Exact Mass: 578.96
• IUPAC Name: 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc(OCc3ccc(I)cc3)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H16ClFINO3S/c25-20-11-17(5-10-21(20)31-14-16-3-8-19(27)9-4-16)12-22-23(29)28(24(30)32-22)13-15-1-6-18(26)7-2-15/h1-12H,13-14H2
• InChIKey: WALDROVRTZYUJH-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3595300) is 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(OCc3ccc(I)cc3)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is WALDROVRTZYUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFINO3S/c25-20-11-17(5-10-21(20)31-14-16-3-8-19(27)9-4-16)12-22-23(29)28(24(30)32-22)13-15-1-6-18(26)7-2-15/h1-12H,13-14H2.

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

5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 579.82 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3595300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).