(5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25NO3S2 — CID 88546372

About (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88546372) has the molecular formula C25H25NO3S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 88546372
• Molecular Formula: C25H25NO3S2
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.13
• IUPAC Name: (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2oc(-c3ccccc3)cc2CO)SC(=S)N1C1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C25H25NO3S2/c27-13-19-11-20(16-4-2-1-3-5-16)29-21(19)12-22-24(28)26(25(30)31-22)23-17-7-14-6-15(9-17)10-18(23)8-14/h1-5,11-12,14-15,17-18,23,27H,6-10,13H2/b22-12+
• InChIKey: QZCVNRYWYOAXMQ-WSDLNYQXSA-N
• XLogP: 5.46
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.46
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': '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-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88546372) is (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2oc(-c3ccccc3)cc2CO)SC(=S)N1C1C2CC3CC(C2)CC1C3.

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

The InChIKey is QZCVNRYWYOAXMQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H25NO3S2/c27-13-19-11-20(16-4-2-1-3-5-16)29-21(19)12-22-24(28)26(25(30)31-22)23-17-7-14-6-15(9-17)10-18(23)8-14/h1-5,11-12,14-15,17-18,23,27H,6-10,13H2/b22-12+.

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

(5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 451.61 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88546372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).