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

C28H23Cl2FN2O3S — CID 137080978

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137080978) has the molecular formula C28H23Cl2FN2O3S and a molecular weight of 557.47 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137080978
• Molecular Formula: C28H23Cl2FN2O3S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.08
• IUPAC Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(OCC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H23Cl2FN2O3S/c1-3-6-19-13-18(14-23(35-4-2)26(19)36-16-17-9-11-20(31)12-10-17)15-24-27(34)33-28(37-24)32-22-8-5-7-21(29)25(22)30/h3,5,7-15H,1,4,6,16H2,2H3,(H,32,33,34)/b24-15+
• InChIKey: CGSNHTMIUXFXLA-BUVRLJJBSA-N
• XLogP: 7.73
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (CID 137080978) is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(OCC)c1OCc1ccc(F)cc1.

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

The InChIKey is CGSNHTMIUXFXLA-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H23Cl2FN2O3S/c1-3-6-19-13-18(14-23(35-4-2)26(19)36-16-17-9-11-20(31)12-10-17)15-24-27(34)33-28(37-24)32-22-8-5-7-21(29)25(22)30/h3,5,7-15H,1,4,6,16H2,2H3,(H,32,33,34)/b24-15+.

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 557.47 g/mol, XLogP of 7.73, 9 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-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).