(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C22H17BrF3NO3S2 — CID 126336457

About (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 126336457) has the molecular formula C22H17BrF3NO3S2 and a molecular weight of 544.41 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 126336457
• Molecular Formula: C22H17BrF3NO3S2
• Molecular Weight: 544.41 g/mol
• Exact Mass: 542.98
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OCC
• InChI: InChI=1S/C22H17BrF3NO3S2/c1-3-8-30-19-16(23)9-13(10-17(19)29-4-2)11-18-20(28)27(21(31)32-18)15-7-5-6-14(12-15)22(24,25)26/h3,5-7,9-12H,1,4,8H2,2H3/b18-11-
• InChIKey: KZLMZKJCEKKHNV-WQRHYEAKSA-N
• XLogP: 6.84
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 126336457) is (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OCC.

What is the InChIKey of (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is KZLMZKJCEKKHNV-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H17BrF3NO3S2/c1-3-8-30-19-16(23)9-13(10-17(19)29-4-2)11-18-20(28)27(21(31)32-18)15-7-5-6-14(12-15)22(24,25)26/h3,5-7,9-12H,1,4,8H2,2H3/b18-11-.

What are the key properties of (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 544.41 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).