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

C28H31FN2O3S2 — CID 88545660

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88545660) has the molecular formula C28H31FN2O3S2 and a molecular weight of 526.70 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 88545660
• Molecular Formula: C28H31FN2O3S2
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.18
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2oc(-c3ccc(F)cc3)cc2CCCN2CCOCC2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C28H31FN2O3S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-9-30-10-12-33-13-11-30)25(34-24)17-26-27(32)31(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23H,1-4,9-15H2/b26-17-
• InChIKey: MCCIBMUGKJTOAA-ONUIUJJFSA-N
• XLogP: 5.74
• TPSA: 45.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	5.74
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 (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88545660) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-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 (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2oc(-c3ccc(F)cc3)cc2CCCN2CCOCC2)SC(=S)N1C1CC2CCC1C2.

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

The InChIKey is MCCIBMUGKJTOAA-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H31FN2O3S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-9-30-10-12-33-13-11-30)25(34-24)17-26-27(32)31(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23H,1-4,9-15H2/b26-17-.

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-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 526.70 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-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 88545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).