3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide

C23H24N2O2S2 — CID 3428517

About 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide

3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 3428517) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
• PubChem CID: 3428517
• Molecular Formula: C23H24N2O2S2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.13
• IUPAC Name: 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
• SMILES: Cc1ccc(C=C2SC(=S)N(CCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1
• InChI: InChI=1S/C23H24N2O2S2/c1-14-5-7-18(8-6-14)13-19-22(27)25(23(28)29-19)10-9-20(26)24-21-16(3)11-15(2)12-17(21)4/h5-8,11-13H,9-10H2,1-4H3,(H,24,26)
• InChIKey: JREFVTUOPYUWED-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	5.15
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 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide?

The IUPAC name of 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide (CID 3428517) is 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide.

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

The canonical SMILES for 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide is Cc1ccc(C=C2SC(=S)N(CCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1.

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

The InChIKey is JREFVTUOPYUWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-14-5-7-18(8-6-14)13-19-22(27)25(23(28)29-19)10-9-20(26)24-21-16(3)11-15(2)12-17(21)4/h5-8,11-13H,9-10H2,1-4H3,(H,24,26).

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

3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 424.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 3428517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).