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

C22H19ClN2O6S2 — CID 43863347

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

2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 43863347) has the molecular formula C22H19ClN2O6S2 and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 43863347
• Molecular Formula: C22H19ClN2O6S2
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.04
• IUPAC Name: 2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C22H19ClN2O6S2/c1-3-30-17-9-13(7-8-16(17)31-12(2)21(28)29)10-18-20(27)25(22(32)33-18)24-19(26)14-5-4-6-15(23)11-14/h4-12H,3H2,1-2H3,(H,24,26)(H,28,29)/b18-10+
• InChIKey: SOQVEKVCLGPRTP-VCHYOVAHSA-N
• XLogP: 4.14
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 43863347) is 2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

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

The canonical SMILES for 2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)ccc1OC(C)C(=O)O.

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

The InChIKey is SOQVEKVCLGPRTP-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H19ClN2O6S2/c1-3-30-17-9-13(7-8-16(17)31-12(2)21(28)29)10-18-20(27)25(22(32)33-18)24-19(26)14-5-4-6-15(23)11-14/h4-12H,3H2,1-2H3,(H,24,26)(H,28,29)/b18-10+.

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

2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 506.99 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).