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

C26H18FNO2S2 — CID 6019199

IUPAC(5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C(\C=C(/CC(=O)c1ccccc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H18FNO2S2/c27-21-13-11-17(12-14-21)20(16-23(29)19-9-5-2-6-10-19)15-22(18-7-3-1-4-8-18)24-25(30)28-26(31)32-24/h1-15H,16H2,(H,28,30,31)/b20-15+,24-22+
InChIKeyCCDGICZBZDJWCN-WJGQKVTCSA-N
MW459.57 g/mol
LogP6.04
Rot. Bonds6

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

(5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6019199) has the molecular formula C26H18FNO2S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6019199
Molecular FormulaC26H18FNO2S2
Molecular Weight459.57 g/mol
Exact Mass459.08
IUPAC Name(5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C(\C=C(/CC(=O)c1ccccc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H18FNO2S2/c27-21-13-11-17(12-14-21)20(16-23(29)19-9-5-2-6-10-19)15-22(18-7-3-1-4-8-18)24-25(30)28-26(31)32-24/h1-15H,16H2,(H,28,30,31)/b20-15+,24-22+
InChIKeyCCDGICZBZDJWCN-WJGQKVTCSA-N
XLogP6.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.04
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 (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6019199) is (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C(\C=C(/CC(=O)c1ccccc1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CCDGICZBZDJWCN-WJGQKVTCSA-N. The full InChI is InChI=1S/C26H18FNO2S2/c27-21-13-11-17(12-14-21)20(16-23(29)19-9-5-2-6-10-19)15-22(18-7-3-1-4-8-18)24-25(30)28-26(31)32-24/h1-15H,16H2,(H,28,30,31)/b20-15+,24-22+.
What are the key properties of (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 459.57 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-(4-fluorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6019199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).