(5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C25H19Cl2NO3S — CID 126219443

About (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126219443) has the molecular formula C25H19Cl2NO3S and a molecular weight of 484.40 g/mol. Its IUPAC name is (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126219443
• Molecular Formula: C25H19Cl2NO3S
• Molecular Weight: 484.40 g/mol
• Exact Mass: 483.05
• IUPAC Name: (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C25H19Cl2NO3S/c26-20-8-4-7-18(13-20)16-31-22-10-9-21(27)14-19(22)15-23-24(29)28(25(30)32-23)12-11-17-5-2-1-3-6-17/h1-10,13-15H,11-12,16H2/b23-15+
• InChIKey: RVONTMINZTXFFP-HZHRSRAPSA-N
• XLogP: 6.85
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.40
LogP ≤ 5	6.85
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 (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126219443) is (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1CCc1ccccc1.

What is the InChIKey of (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is RVONTMINZTXFFP-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H19Cl2NO3S/c26-20-8-4-7-18(13-20)16-31-22-10-9-21(27)14-19(22)15-23-24(29)28(25(30)32-23)12-11-17-5-2-1-3-6-17/h1-10,13-15H,11-12,16H2/b23-15+.

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

(5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 484.40 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126219443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).