(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H28FNO3S2 — CID 89486466

About (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89486466) has the molecular formula C26H28FNO3S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89486466
• Molecular Formula: C26H28FNO3S2
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.15
• IUPAC Name: (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2oc(-c3ccc(F)cc3)cc2CCCCCO)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C26H28FNO3S2/c27-20-9-7-17(8-10-20)22-14-19(4-2-1-3-11-29)23(31-22)15-24-25(30)28(26(32)33-24)21-13-16-5-6-18(21)12-16/h7-10,14-16,18,21,29H,1-6,11-13H2/b24-15+
• InChIKey: LQTAYTQAQKYICN-BUVRLJJBSA-N
• XLogP: 6.18
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89486466) is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2oc(-c3ccc(F)cc3)cc2CCCCCO)SC(=S)N1C1CC2CCC1C2.

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

The InChIKey is LQTAYTQAQKYICN-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H28FNO3S2/c27-20-9-7-17(8-10-20)22-14-19(4-2-1-3-11-29)23(31-22)15-24-25(30)28(26(32)33-24)21-13-16-5-6-18(21)12-16/h7-10,14-16,18,21,29H,1-6,11-13H2/b24-15+.

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

(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.65 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(5-hydroxypentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89486466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).