(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C26H23FN2O4S — CID 137080220

About (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080220) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137080220
• Molecular Formula: C26H23FN2O4S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.14
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C26H23FN2O4S/c1-3-32-23-14-17(8-13-22(23)33-16-18-6-4-5-7-21(18)27)15-24-25(30)29-26(34-24)28-19-9-11-20(31-2)12-10-19/h4-15H,3,16H2,1-2H3,(H,28,29,30)/b24-15+
• InChIKey: MABIYWVDHIFUEO-BUVRLJJBSA-N
• XLogP: 5.70
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137080220) is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1F.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is MABIYWVDHIFUEO-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-3-32-23-14-17(8-13-22(23)33-16-18-6-4-5-7-21(18)27)15-24-25(30)29-26(34-24)28-19-9-11-20(31-2)12-10-19/h4-15H,3,16H2,1-2H3,(H,28,29,30)/b24-15+.

What are the key properties of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 478.55 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).