3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H31NO4S2 — CID 123494864

About 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123494864) has the molecular formula C28H31NO4S2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 123494864
• Molecular Formula: C28H31NO4S2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.17
• IUPAC Name: 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1cc(-c2cc(OC)cc(OC)c2)oc1C=C1SC(=S)N(C2C3CC4CC(C3)CC2C4)C1=O
• InChI: InChI=1S/C28H31NO4S2/c1-4-17-12-23(18-10-21(31-2)13-22(11-18)32-3)33-24(17)14-25-27(30)29(28(34)35-25)26-19-6-15-5-16(8-19)9-20(26)7-15/h10-16,19-20,26H,4-9H2,1-3H3
• InChIKey: BKJCDAHTLDXODZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 51.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	6.55
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 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123494864) is 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cc(-c2cc(OC)cc(OC)c2)oc1C=C1SC(=S)N(C2C3CC4CC(C3)CC2C4)C1=O.

What is the InChIKey of 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BKJCDAHTLDXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4S2/c1-4-17-12-23(18-10-21(31-2)13-22(11-18)32-3)33-24(17)14-25-27(30)29(28(34)35-25)26-19-6-15-5-16(8-19)9-20(26)7-15/h10-16,19-20,26H,4-9H2,1-3H3.

What are the key properties of 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.69 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-ethylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123494864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).