2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid

C23H20ClF3N2O5S — CID 135941722

About 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid

2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid (PubChem CID 135941722) has the molecular formula C23H20ClF3N2O5S and a molecular weight of 528.94 g/mol. Its IUPAC name is 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
• PubChem CID: 135941722
• Molecular Formula: C23H20ClF3N2O5S
• Molecular Weight: 528.94 g/mol
• Exact Mass: 528.07
• IUPAC Name: 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)ccc1OC(CC)C(=O)O
• InChI: InChI=1S/C23H20ClF3N2O5S/c1-3-16(21(31)32)34-17-8-5-12(9-18(17)33-4-2)10-19-20(30)29-22(35-19)28-13-6-7-15(24)14(11-13)23(25,26)27/h5-11,16H,3-4H2,1-2H3,(H,31,32)(H,28,29,30)/b19-10+
• InChIKey: PONLUIAGFXPPIH-VXLYETTFSA-N
• XLogP: 5.89
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.94
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
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 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?

The IUPAC name of 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid (CID 135941722) is 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid.

What is the SMILES notation for 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?

The canonical SMILES for 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid is CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)ccc1OC(CC)C(=O)O.

What is the InChIKey of 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?

The InChIKey is PONLUIAGFXPPIH-VXLYETTFSA-N. The full InChI is InChI=1S/C23H20ClF3N2O5S/c1-3-16(21(31)32)34-17-8-5-12(9-18(17)33-4-2)10-19-20(30)29-22(35-19)28-13-6-7-15(24)14(11-13)23(25,26)27/h5-11,16H,3-4H2,1-2H3,(H,31,32)(H,28,29,30)/b19-10+.

What are the key properties of 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?

2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid has a molecular weight of 528.94 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid is sourced from PubChem (CID 135941722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).