3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H35FN2O3S2 — CID 123217730

About 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123217730) has the molecular formula C31H35FN2O3S2 and a molecular weight of 566.76 g/mol. Its IUPAC name is 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 123217730
• Molecular Formula: C31H35FN2O3S2
• Molecular Weight: 566.76 g/mol
• Exact Mass: 566.21
• IUPAC Name: 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2oc(-c3ccc(F)cc3)cc2CCCN2CCOCC2)SC(=S)N1C1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C31H35FN2O3S2/c32-25-5-3-21(4-6-25)26-17-22(2-1-7-33-8-10-36-11-9-33)27(37-26)18-28-30(35)34(31(38)39-28)29-23-13-19-12-20(15-23)16-24(29)14-19/h3-6,17-20,23-24,29H,1-2,7-16H2
• InChIKey: ZJPWKBJXPWNROW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 45.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.76
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123217730) is 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2oc(-c3ccc(F)cc3)cc2CCCN2CCOCC2)SC(=S)N1C1C2CC3CC(C2)CC1C3.

What is the InChIKey of 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZJPWKBJXPWNROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O3S2/c32-25-5-3-21(4-6-25)26-17-22(2-1-7-33-8-10-36-11-9-33)27(37-26)18-28-30(35)34(31(38)39-28)29-23-13-19-12-20(15-23)16-24(29)14-19/h3-6,17-20,23-24,29H,1-2,7-16H2.

What are the key properties of 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 566.76 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123217730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).