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

C23H22N2O6S2 — CID 27424266

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

3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27424266) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 27424266
• Molecular Formula: C23H22N2O6S2
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.09
• IUPAC Name: 3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCCC(=O)O
• InChI: InChI=1S/C23H22N2O6S2/c1-3-30-18-12-15(6-9-17(18)31-11-10-20(26)27)13-19-22(29)25(23(32)33-19)24-21(28)16-7-4-14(2)5-8-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,28)(H,26,27)/b19-13+
• InChIKey: DYKUEPNWKMBYOS-CPNJWEJPSA-N
• XLogP: 3.79
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	3.79
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-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27424266) is 3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCCC(=O)O.

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

The InChIKey is DYKUEPNWKMBYOS-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-3-30-18-12-15(6-9-17(18)31-11-10-20(26)27)13-19-22(29)25(23(32)33-19)24-21(28)16-7-4-14(2)5-8-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,28)(H,26,27)/b19-13+.

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

3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 486.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27424266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).