N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C28H36N2O4S2 — CID 4759241

About N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 4759241) has the molecular formula C28H36N2O4S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 4759241
• Molecular Formula: C28H36N2O4S2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1OC
• InChI: InChI=1S/C28H36N2O4S2/c1-33-22-8-7-18(13-23(22)34-2)14-24-26(32)30(27(35)36-24)9-5-3-4-6-25(31)29-28-15-19-10-20(16-28)12-21(11-19)17-28/h7-8,13-14,19-21H,3-6,9-12,15-17H2,1-2H3,(H,29,31)
• InChIKey: JNQYTSPSIPUGNX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 4759241) is N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1OC.

What is the InChIKey of N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is JNQYTSPSIPUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S2/c1-33-22-8-7-18(13-23(22)34-2)14-24-26(32)30(27(35)36-24)9-5-3-4-6-25(31)29-28-15-19-10-20(16-28)12-21(11-19)17-28/h7-8,13-14,19-21H,3-6,9-12,15-17H2,1-2H3,(H,29,31).

What are the key properties of N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 528.74 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 4759241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).