4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

C19H13F4NO5S — CID 58642847

About 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 58642847) has the molecular formula C19H13F4NO5S and a molecular weight of 443.37 g/mol. Its IUPAC name is 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 58642847
• Molecular Formula: C19H13F4NO5S
• Molecular Weight: 443.37 g/mol
• Exact Mass: 443.05
• IUPAC Name: 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)o2)C1=O
• InChI: InChI=1S/C19H13F4NO5S/c20-13-5-3-10(8-12(13)19(21,22)23)14-6-4-11(29-14)9-15-17(27)24(18(28)30-15)7-1-2-16(25)26/h3-6,8-9H,1-2,7H2,(H,25,26)/b15-9+
• InChIKey: HEAYCWHQHWNOMS-OQLLNIDSSA-N
• XLogP: 5.01
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (CID 58642847) is 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)o2)C1=O.

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

The InChIKey is HEAYCWHQHWNOMS-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H13F4NO5S/c20-13-5-3-10(8-12(13)19(21,22)23)14-6-4-11(29-14)9-15-17(27)24(18(28)30-15)7-1-2-16(25)26/h3-6,8-9H,1-2,7H2,(H,25,26)/b15-9+.

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

4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 443.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 58642847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).