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

C20H13BrF3NO2S2 — CID 126347919

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

(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 126347919) has the molecular formula C20H13BrF3NO2S2 and a molecular weight of 500.36 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 126347919
• Molecular Formula: C20H13BrF3NO2S2
• Molecular Weight: 500.36 g/mol
• Exact Mass: 498.95
• IUPAC Name: (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C20H13BrF3NO2S2/c1-2-8-27-16-7-6-14(21)9-12(16)10-17-18(26)25(19(28)29-17)15-5-3-4-13(11-15)20(22,23)24/h2-7,9-11H,1,8H2/b17-10-
• InChIKey: CDLASXVIECZGRN-YVLHZVERSA-N
• XLogP: 6.44
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	6.44
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': '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-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 126347919) is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O.

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

The InChIKey is CDLASXVIECZGRN-YVLHZVERSA-N. The full InChI is InChI=1S/C20H13BrF3NO2S2/c1-2-8-27-16-7-6-14(21)9-12(16)10-17-18(26)25(19(28)29-17)15-5-3-4-13(11-15)20(22,23)24/h2-7,9-11H,1,8H2/b17-10-.

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

(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 500.36 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).