(5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H13F3N2O5S — CID 124641777

About (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124641777) has the molecular formula C22H13F3N2O5S and a molecular weight of 474.42 g/mol. Its IUPAC name is (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124641777
• Molecular Formula: C22H13F3N2O5S
• Molecular Weight: 474.42 g/mol
• Exact Mass: 474.05
• IUPAC Name: (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H13F3N2O5S/c23-22(24,25)17-4-2-1-3-16(17)18-10-9-15(32-18)11-19-20(28)26(21(29)33-19)12-13-5-7-14(8-6-13)27(30)31/h1-11H,12H2/b19-11+
• InChIKey: IUHWOISURXXBMV-YBFXNURJSA-N
• XLogP: 6.11
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.42
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124641777) is (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is IUHWOISURXXBMV-YBFXNURJSA-N. The full InChI is InChI=1S/C22H13F3N2O5S/c23-22(24,25)17-4-2-1-3-16(17)18-10-9-15(32-18)11-19-20(28)26(21(29)33-19)12-13-5-7-14(8-6-13)27(30)31/h1-11H,12H2/b19-11+.

What are the key properties of (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 474.42 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124641777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).