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

C22H17ClF3NO5S2 — CID 43863324

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

2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 43863324) has the molecular formula C22H17ClF3NO5S2 and a molecular weight of 531.96 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 43863324
• Molecular Formula: C22H17ClF3NO5S2
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.02
• IUPAC Name: 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3C(F)(F)F)C2=O)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C22H17ClF3NO5S2/c1-3-31-17-8-12(4-7-16(17)32-11(2)20(29)30)9-18-19(28)27(21(33)34-18)15-6-5-13(23)10-14(15)22(24,25)26/h4-11H,3H2,1-2H3,(H,29,30)/b18-9+
• InChIKey: BMYGBHFTULJWIF-GIJQJNRQSA-N
• XLogP: 6.02
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 43863324) is 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

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

The canonical SMILES for 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3C(F)(F)F)C2=O)ccc1OC(C)C(=O)O.

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

The InChIKey is BMYGBHFTULJWIF-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H17ClF3NO5S2/c1-3-31-17-8-12(4-7-16(17)32-11(2)20(29)30)9-18-19(28)27(21(33)34-18)15-6-5-13(23)10-14(15)22(24,25)26/h4-11H,3H2,1-2H3,(H,29,30)/b18-9+.

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

2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 531.96 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).