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

C25H18Cl2FIN2O3S — CID 137081160

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137081160) has the molecular formula C25H18Cl2FIN2O3S and a molecular weight of 643.31 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137081160
• Molecular Formula: C25H18Cl2FIN2O3S
• Molecular Weight: 643.31 g/mol
• Exact Mass: 641.94
• IUPAC Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C25H18Cl2FIN2O3S/c1-2-33-20-11-14(10-18(29)23(20)34-13-15-6-3-4-8-17(15)28)12-21-24(32)31-25(35-21)30-19-9-5-7-16(26)22(19)27/h3-12H,2,13H2,1H3,(H,30,31,32)/b21-12+
• InChIKey: GAYZBKIBBVXRCG-CIAFOILYSA-N
• XLogP: 7.61
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.31
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one (CID 137081160) is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCc1ccccc1F.

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

The InChIKey is GAYZBKIBBVXRCG-CIAFOILYSA-N. The full InChI is InChI=1S/C25H18Cl2FIN2O3S/c1-2-33-20-11-14(10-18(29)23(20)34-13-15-6-3-4-8-17(15)28)12-21-24(32)31-25(35-21)30-19-9-5-7-16(26)22(19)27/h3-12H,2,13H2,1H3,(H,30,31,32)/b21-12+.

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 643.31 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137081160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).