3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H32ClN3O2S2 — CID 123252247

About 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123252247) has the molecular formula C28H32ClN3O2S2 and a molecular weight of 542.17 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 123252247
• Molecular Formula: C28H32ClN3O2S2
• Molecular Weight: 542.17 g/mol
• Exact Mass: 541.16
• IUPAC Name: 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2oc(-c3ccc(Cl)cc3)cc2CCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C28H32ClN3O2S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-11-31-12-9-30-10-13-31)25(34-24)17-26-27(33)32(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23,30H,1-4,9-15H2
• InChIKey: YRFGYSHIONIUSR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.17
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
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-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123252247) is 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2oc(-c3ccc(Cl)cc3)cc2CCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2.

What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YRFGYSHIONIUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-11-31-12-9-30-10-13-31)25(34-24)17-26-27(33)32(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23,30H,1-4,9-15H2.

What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 542.17 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123252247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).