2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C24H24N2O2S2 — CID 1397228

About 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 1397228) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 1397228
• Molecular Formula: C24H24N2O2S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.13
• IUPAC Name: 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O
• InChI: InChI=1S/C24H24N2O2S2/c1-15-10-17(3)22(18(4)11-15)25-21(27)14-26-23(28)20(30-24(26)29)13-16(2)12-19-8-6-5-7-9-19/h5-13H,14H2,1-4H3,(H,25,27)
• InChIKey: VQZWPIWEDOSQMV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.40
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 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 1397228) is 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O.

What is the InChIKey of 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is VQZWPIWEDOSQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-15-10-17(3)22(18(4)11-15)25-21(27)14-26-23(28)20(30-24(26)29)13-16(2)12-19-8-6-5-7-9-19/h5-13H,14H2,1-4H3,(H,25,27).

What are the key properties of 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 436.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 1397228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).