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

C24H25NO3S2 — CID 89491284

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491284) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-methoxy-2,5-dimethylphenyl)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-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491284
• Molecular Formula: C24H25NO3S2
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.13
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C)c(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C
• InChI: InChI=1S/C24H25NO3S2/c1-13-9-21(27-3)14(2)8-18(13)20-7-6-17(28-20)12-22-23(26)25(24(29)30-22)19-11-15-4-5-16(19)10-15/h6-9,12,15-16,19H,4-5,10-11H2,1-3H3/b22-12-
• InChIKey: NIOHRLDIJMOBRJ-UUYOSTAYSA-N
• XLogP: 5.96
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methoxy-2,5-dimethylphenyl)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-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491284) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-methoxy-2,5-dimethylphenyl)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-methoxy-2,5-dimethylphenyl)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-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C)c(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C.

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

The InChIKey is NIOHRLDIJMOBRJ-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H25NO3S2/c1-13-9-21(27-3)14(2)8-18(13)20-7-6-17(28-20)12-22-23(26)25(24(29)30-22)19-11-15-4-5-16(19)10-15/h6-9,12,15-16,19H,4-5,10-11H2,1-3H3/b22-12-.

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.60 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-methoxy-2,5-dimethylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).