(5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C25H17F3N2O5S2 — CID 50872035

About (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 50872035) has the molecular formula C25H17F3N2O5S2 and a molecular weight of 546.55 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 50872035
• Molecular Formula: C25H17F3N2O5S2
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.05
• IUPAC Name: (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H17F3N2O5S2/c1-34-21-11-15(9-10-20(21)35-14-16-5-2-3-8-19(16)30(32)33)12-22-23(31)29(24(36)37-22)18-7-4-6-17(13-18)25(26,27)28/h2-13H,14H2,1H3/b22-12+
• InChIKey: ZYYBVNJKWYMNHS-WSDLNYQXSA-N
• XLogP: 6.61
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 50872035) is (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-].

What is the InChIKey of (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is ZYYBVNJKWYMNHS-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H17F3N2O5S2/c1-34-21-11-15(9-10-20(21)35-14-16-5-2-3-8-19(16)30(32)33)12-22-23(31)29(24(36)37-22)18-7-4-6-17(13-18)25(26,27)28/h2-13H,14H2,1H3/b22-12+.

What are the key properties of (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

(5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 546.55 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).