2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

C21H19ClN2O7S3 — CID 43863361

About 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 43863361) has the molecular formula C21H19ClN2O7S3 and a molecular weight of 543.04 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 43863361
• Molecular Formula: C21H19ClN2O7S3
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.00
• IUPAC Name: 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(Cl)cc3)C2=O)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C21H19ClN2O7S3/c1-3-30-17-10-13(4-9-16(17)31-12(2)20(26)27)11-18-19(25)24(21(32)33-18)23-34(28,29)15-7-5-14(22)6-8-15/h4-12,23H,3H2,1-2H3,(H,26,27)/b18-11+
• InChIKey: PMJUYRJRLKJFOU-WOJGMQOQSA-N
• XLogP: 3.69
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 43863361) is 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The canonical SMILES for 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(Cl)cc3)C2=O)ccc1OC(C)C(=O)O.

What is the InChIKey of 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The InChIKey is PMJUYRJRLKJFOU-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19ClN2O7S3/c1-3-30-17-10-13(4-9-16(17)31-12(2)20(26)27)11-18-19(25)24(21(32)33-18)23-34(28,29)15-7-5-14(22)6-8-15/h4-12,23H,3H2,1-2H3,(H,26,27)/b18-11+.

What are the key properties of 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 543.04 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).