5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H23NO2S2 — CID 3675402

About 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3675402) has the molecular formula C28H23NO2S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3675402
• Molecular Formula: C28H23NO2S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.12
• IUPAC Name: 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(=O)CC(=CC(=C2SC(=S)NC2=O)c2ccc(C)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H23NO2S2/c1-18-8-12-21(13-9-18)24(26-27(31)29-28(32)33-26)16-23(20-6-4-3-5-7-20)17-25(30)22-14-10-19(2)11-15-22/h3-16H,17H2,1-2H3,(H,29,31,32)
• InChIKey: AXRZAHONIACUAZ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.52
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-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3675402) is 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C(=O)CC(=CC(=C2SC(=S)NC2=O)c2ccc(C)cc2)c2ccccc2)cc1.

What is the InChIKey of 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AXRZAHONIACUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO2S2/c1-18-8-12-21(13-9-18)24(26-27(31)29-28(32)33-26)16-23(20-6-4-3-5-7-20)17-25(30)22-14-10-19(2)11-15-22/h3-16H,17H2,1-2H3,(H,29,31,32).

What are the key properties of 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,5-bis(4-methylphenyl)-5-oxo-3-phenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3675402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).