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

C21H20N2O2S2 — CID 89491295

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

(5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491295) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491295
• Molecular Formula: C21H20N2O2S2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.10
• IUPAC Name: (5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Nc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1
• InChI: InChI=1S/C21H20N2O2S2/c22-15-5-3-13(4-6-15)18-8-7-16(25-18)11-19-20(24)23(21(26)27-19)17-10-12-1-2-14(17)9-12/h3-8,11-12,14,17H,1-2,9-10,22H2/b19-11-
• InChIKey: RFJLAGAJAYBIOM-ODLFYWEKSA-N
• XLogP: 4.92
• TPSA: 59.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	4.92
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': 'aniline', '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)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491295) is (5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Nc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1.

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

The InChIKey is RFJLAGAJAYBIOM-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c22-15-5-3-13(4-6-15)18-8-7-16(25-18)11-19-20(24)23(21(26)27-19)17-10-12-1-2-14(17)9-12/h3-8,11-12,14,17H,1-2,9-10,22H2/b19-11-.

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

(5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).