5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H17F2NO2S2 — CID 3602649

IUPAC5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=C(C=C(CC(=O)c1ccc(F)cc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H17F2NO2S2/c27-20-10-6-17(7-11-20)22(24-25(31)29-26(32)33-24)14-19(16-4-2-1-3-5-16)15-23(30)18-8-12-21(28)13-9-18/h1-14H,15H2,(H,29,31,32)
InChIKeyBNTIJPJRTKWMBF-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.18
Rot. Bonds6

About 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3602649) has the molecular formula C26H17F2NO2S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3602649
Molecular FormulaC26H17F2NO2S2
Molecular Weight477.56 g/mol
Exact Mass477.07
IUPAC Name5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=C(C=C(CC(=O)c1ccc(F)cc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H17F2NO2S2/c27-20-10-6-17(7-11-20)22(24-25(31)29-26(32)33-24)14-19(16-4-2-1-3-5-16)15-23(30)18-8-12-21(28)13-9-18/h1-14H,15H2,(H,29,31,32)
InChIKeyBNTIJPJRTKWMBF-UHFFFAOYSA-N
XLogP6.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3602649) is 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=C(C=C(CC(=O)c1ccc(F)cc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BNTIJPJRTKWMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2NO2S2/c27-20-10-6-17(7-11-20)22(24-25(31)29-26(32)33-24)14-19(16-4-2-1-3-5-16)15-23(30)18-8-12-21(28)13-9-18/h1-14H,15H2,(H,29,31,32).
What are the key properties of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3602649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).