6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C21H17F4NO4S2 — CID 58644696

About 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58644696) has the molecular formula C21H17F4NO4S2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58644696
• Molecular Formula: C21H17F4NO4S2
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.05
• IUPAC Name: 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3cc(F)ccc3C(F)(F)F)o2)SC1=S
• InChI: InChI=1S/C21H17F4NO4S2/c22-12-5-7-15(21(23,24)25)14(10-12)16-8-6-13(30-16)11-17-19(29)26(20(31)32-17)9-3-1-2-4-18(27)28/h5-8,10-11H,1-4,9H2,(H,27,28)/b17-11+
• InChIKey: CXWFRWQQXQSUQG-GZTJUZNOSA-N
• XLogP: 5.95
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	5.95
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': 'Aliphatic_long_chain', '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 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58644696) is 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3cc(F)ccc3C(F)(F)F)o2)SC1=S.

What is the InChIKey of 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is CXWFRWQQXQSUQG-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H17F4NO4S2/c22-12-5-7-15(21(23,24)25)14(10-12)16-8-6-13(30-16)11-17-19(29)26(20(31)32-17)9-3-1-2-4-18(27)28/h5-8,10-11H,1-4,9H2,(H,27,28)/b17-11+.

What are the key properties of 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 487.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58644696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).