2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide

C22H16N2O2S3 — CID 6204106

About 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide

2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 6204106) has the molecular formula C22H16N2O2S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide
• PubChem CID: 6204106
• Molecular Formula: C22H16N2O2S3
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.04
• IUPAC Name: 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide
• SMILES: O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C22H16N2O2S3/c25-20(23-17-10-8-16(9-11-17)15-5-2-1-3-6-15)14-24-21(26)19(29-22(24)27)13-18-7-4-12-28-18/h1-13H,14H2,(H,23,25)/b19-13+
• InChIKey: RGQDODOAFBUFDZ-CPNJWEJPSA-N
• XLogP: 5.26
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide?

The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide (CID 6204106) is 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide is O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide?

The InChIKey is RGQDODOAFBUFDZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H16N2O2S3/c25-20(23-17-10-8-16(9-11-17)15-5-2-1-3-6-15)14-24-21(26)19(29-22(24)27)13-18-7-4-12-28-18/h1-13H,14H2,(H,23,25)/b19-13+.

What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide?

2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 436.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 6204106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).