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

C24H16Cl3NO3S — CID 5085008

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

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 5085008) has the molecular formula C24H16Cl3NO3S and a molecular weight of 504.82 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 5085008
• Molecular Formula: C24H16Cl3NO3S
• Molecular Weight: 504.82 g/mol
• Exact Mass: 502.99
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H16Cl3NO3S/c25-17-8-4-16(5-9-17)14-31-18-10-6-15(7-11-18)12-22-23(29)28(24(30)32-22)13-19-20(26)2-1-3-21(19)27/h1-12H,13-14H2
• InChIKey: MTUJEDZBDJYMRX-UHFFFAOYSA-N
• XLogP: 7.46
• 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	504.82
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 5085008) is 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1c(Cl)cccc1Cl.

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

The InChIKey is MTUJEDZBDJYMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl3NO3S/c25-17-8-4-16(5-9-17)14-31-18-10-6-15(7-11-18)12-22-23(29)28(24(30)32-22)13-19-20(26)2-1-3-21(19)27/h1-12H,13-14H2.

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

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 504.82 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5085008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).