5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

C27H27NO2S2 — CID 73462865

About 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 73462865) has the molecular formula C27H27NO2S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 73462865
• Molecular Formula: C27H27NO2S2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.15
• IUPAC Name: 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C27H27NO2S2/c29-23-7-6-22(27-13-18-8-19(14-27)10-20(9-18)15-27)11-21(23)12-24-25(30)28(26(31)32-24)16-17-4-2-1-3-5-17/h1-7,11-12,18-20,29H,8-10,13-16H2
• InChIKey: KXNKQQOVVYMCKH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 73462865) is 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)SC(=S)N1Cc1ccccc1.

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

The InChIKey is KXNKQQOVVYMCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S2/c29-23-7-6-22(27-13-18-8-19(14-27)10-20(9-18)15-27)11-21(23)12-24-25(30)28(26(31)32-24)16-17-4-2-1-3-5-17/h1-7,11-12,18-20,29H,8-10,13-16H2.

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

5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.65 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 73462865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).