(5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H11F3N2O5S — CID 126347913

About (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126347913) has the molecular formula C18H11F3N2O5S and a molecular weight of 424.36 g/mol. Its IUPAC name is (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126347913
• Molecular Formula: C18H11F3N2O5S
• Molecular Weight: 424.36 g/mol
• Exact Mass: 424.03
• IUPAC Name: (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN1C(=O)S/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C18H11F3N2O5S/c1-22-16(24)15(29-17(22)25)8-10-3-2-4-12(7-10)28-14-6-5-11(18(19,20)21)9-13(14)23(26)27/h2-9H,1H3/b15-8+
• InChIKey: FYJWOBIEANSMJM-OVCLIPMQSA-N
• XLogP: 5.07
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.36
LogP ≤ 5	5.07
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-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126347913) is (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C1=O.

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

The InChIKey is FYJWOBIEANSMJM-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H11F3N2O5S/c1-22-16(24)15(29-17(22)25)8-10-3-2-4-12(7-10)28-14-6-5-11(18(19,20)21)9-13(14)23(26)27/h2-9H,1H3/b15-8+.

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

(5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.36 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126347913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).