3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C22H19F3N2O3S2 — CID 1344196

About 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 1344196) has the molecular formula C22H19F3N2O3S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 1344196
• Molecular Formula: C22H19F3N2O3S2
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.08
• IUPAC Name: 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1
• InChI: InChI=1S/C22H19F3N2O3S2/c1-2-30-17-8-6-14(7-9-17)12-18-20(29)27(21(31)32-18)11-10-19(28)26-16-5-3-4-15(13-16)22(23,24)25/h3-9,12-13H,2,10-11H2,1H3,(H,26,28)/b18-12-
• InChIKey: FGEQKSRLJGSOMP-PDGQHHTCSA-N
• XLogP: 5.33
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 1344196) is 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1.

What is the InChIKey of 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is FGEQKSRLJGSOMP-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H19F3N2O3S2/c1-2-30-17-8-6-14(7-9-17)12-18-20(29)27(21(31)32-18)11-10-19(28)26-16-5-3-4-15(13-16)22(23,24)25/h3-9,12-13H,2,10-11H2,1H3,(H,26,28)/b18-12-.

What are the key properties of 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 480.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 1344196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).