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

C22H20N2O6S2 — CID 27424261

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

3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 27424261) has the molecular formula C22H20N2O6S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 27424261
• Molecular Formula: C22H20N2O6S2
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.08
• IUPAC Name: 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCCC(=O)O
• InChI: InChI=1S/C22H20N2O6S2/c1-2-29-17-12-14(8-9-16(17)30-11-10-19(25)26)13-18-21(28)24(22(31)32-18)23-20(27)15-6-4-3-5-7-15/h3-9,12-13H,2,10-11H2,1H3,(H,23,27)(H,25,26)/b18-13+
• InChIKey: IHTLQGURZVATJD-QGOAFFKASA-N
• XLogP: 3.48
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	3.48
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 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid (CID 27424261) is 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid.

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

The canonical SMILES for 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCCC(=O)O.

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

The InChIKey is IHTLQGURZVATJD-QGOAFFKASA-N. The full InChI is InChI=1S/C22H20N2O6S2/c1-2-29-17-12-14(8-9-16(17)30-11-10-19(25)26)13-18-21(28)24(22(31)32-18)23-20(27)15-6-4-3-5-7-15/h3-9,12-13H,2,10-11H2,1H3,(H,23,27)(H,25,26)/b18-13+.

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

3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 472.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 27424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).