6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide

C24H26N2O2S2 — CID 4758773

About 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide

6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide (PubChem CID 4758773) has the molecular formula C24H26N2O2S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide
• PubChem CID: 4758773
• Molecular Formula: C24H26N2O2S2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.14
• IUPAC Name: 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide
• SMILES: CCc1ccccc1NC(=O)CCCCCN1C(=O)C(=Cc2ccccc2)SC1=S
• InChI: InChI=1S/C24H26N2O2S2/c1-2-19-13-8-9-14-20(19)25-22(27)15-7-4-10-16-26-23(28)21(30-24(26)29)17-18-11-5-3-6-12-18/h3,5-6,8-9,11-14,17H,2,4,7,10,15-16H2,1H3,(H,25,27)
• InChIKey: URFRJKNUKVSOGX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.65
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': '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 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide?

The IUPAC name of 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide (CID 4758773) is 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide.

What is the SMILES notation for 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide?

The canonical SMILES for 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide is CCc1ccccc1NC(=O)CCCCCN1C(=O)C(=Cc2ccccc2)SC1=S.

What is the InChIKey of 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide?

The InChIKey is URFRJKNUKVSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S2/c1-2-19-13-8-9-14-20(19)25-22(27)15-7-4-10-16-26-23(28)21(30-24(26)29)17-18-11-5-3-6-12-18/h3,5-6,8-9,11-14,17H,2,4,7,10,15-16H2,1H3,(H,25,27).

What are the key properties of 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide?

6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide has a molecular weight of 438.62 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide is sourced from PubChem (CID 4758773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).