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

C27H23NO5S — CID 126230945

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

(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126230945) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126230945
• Molecular Formula: C27H23NO5S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.13
• IUPAC Name: (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H23NO5S/c1-18-8-10-19(11-9-18)17-33-23-13-12-20(14-24(23)32-2)15-25-26(30)28(27(31)34-25)16-22(29)21-6-4-3-5-7-21/h3-15H,16-17H2,1-2H3/b25-15+
• InChIKey: MFMNYBNQKGFRCN-MFKUBSTISA-N
• XLogP: 5.50
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.50
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)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126230945) is (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc(C)cc1.

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

The InChIKey is MFMNYBNQKGFRCN-MFKUBSTISA-N. The full InChI is InChI=1S/C27H23NO5S/c1-18-8-10-19(11-9-18)17-33-23-13-12-20(14-24(23)32-2)15-25-26(30)28(27(31)34-25)16-22(29)21-6-4-3-5-7-21/h3-15H,16-17H2,1-2H3/b25-15+.

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

(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 473.55 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126230945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).