(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C25H26FNO5S — CID 126228108

About (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126228108) has the molecular formula C25H26FNO5S and a molecular weight of 471.55 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126228108
• Molecular Formula: C25H26FNO5S
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.15
• IUPAC Name: (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H26FNO5S/c1-4-6-19-13-18(15-22-24(28)27(25(29)33-22)11-5-12-30-2)14-21(31-3)23(19)32-16-17-7-9-20(26)10-8-17/h4,7-10,13-15H,1,5-6,11-12,16H2,2-3H3/b22-15+
• InChIKey: VTSMTFVLIREPLK-PXLXIMEGSA-N
• XLogP: 5.21
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126228108) is (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccc(F)cc1.

What is the InChIKey of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is VTSMTFVLIREPLK-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H26FNO5S/c1-4-6-19-13-18(15-22-24(28)27(25(29)33-22)11-5-12-30-2)14-21(31-3)23(19)32-16-17-7-9-20(26)10-8-17/h4,7-10,13-15H,1,5-6,11-12,16H2,2-3H3/b22-15+.

What are the key properties of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 471.55 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126228108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).