(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C20H15BrF3NO2S2 — CID 126334441

About (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 126334441) has the molecular formula C20H15BrF3NO2S2 and a molecular weight of 502.38 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 126334441
• Molecular Formula: C20H15BrF3NO2S2
• Molecular Weight: 502.38 g/mol
• Exact Mass: 500.97
• IUPAC Name: (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)Oc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br
• InChI: InChI=1S/C20H15BrF3NO2S2/c1-11(2)27-16-7-6-12(8-15(16)21)9-17-18(26)25(19(28)29-17)14-5-3-4-13(10-14)20(22,23)24/h3-11H,1-2H3/b17-9+
• InChIKey: ROEJYCZUTNZUFC-RQZCQDPDSA-N
• XLogP: 6.66
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.38
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 126334441) is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is CC(C)Oc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br.

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

The InChIKey is ROEJYCZUTNZUFC-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H15BrF3NO2S2/c1-11(2)27-16-7-6-12(8-15(16)21)9-17-18(26)25(19(28)29-17)14-5-3-4-13(10-14)20(22,23)24/h3-11H,1-2H3/b17-9+.

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

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 502.38 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).