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

C25H18ClNO4S — CID 126228603

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

(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126228603) has the molecular formula C25H18ClNO4S and a molecular weight of 463.94 g/mol. Its IUPAC name is (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126228603
• Molecular Formula: C25H18ClNO4S
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.06
• IUPAC Name: (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)c1ccccc1
• InChI: InChI=1S/C25H18ClNO4S/c26-20-11-9-17(10-12-20)16-31-21-8-4-5-18(13-21)14-23-24(29)27(25(30)32-23)15-22(28)19-6-2-1-3-7-19/h1-14H,15-16H2/b23-14+
• InChIKey: CDLKAAKXJCCHRO-OEAKJJBVSA-N
• XLogP: 5.84
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.94
LogP ≤ 5	5.84
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)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126228603) is (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)c1ccccc1.

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

The InChIKey is CDLKAAKXJCCHRO-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H18ClNO4S/c26-20-11-9-17(10-12-20)16-31-21-8-4-5-18(13-21)14-23-24(29)27(25(30)32-23)15-22(28)19-6-2-1-3-7-19/h1-14H,15-16H2/b23-14+.

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

(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 463.94 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126228603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).