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

C26H28N2O6S2 — CID 43863355

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

2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 43863355) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 43863355
• Molecular Formula: C26H28N2O6S2
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.14
• IUPAC Name: 2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C26H28N2O6S2/c1-6-33-20-13-16(7-12-19(20)34-15(2)24(31)32)14-21-23(30)28(25(35)36-21)27-22(29)17-8-10-18(11-9-17)26(3,4)5/h7-15H,6H2,1-5H3,(H,27,29)(H,31,32)/b21-14+
• InChIKey: LXWKIQJTRRJVQE-KGENOOAVSA-N
• XLogP: 4.78
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.78
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-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of 2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 43863355) is 2-[4-[(E)-[3-[(4-tert-butylbenzoyl)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-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

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

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

The InChIKey is LXWKIQJTRRJVQE-KGENOOAVSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-6-33-20-13-16(7-12-19(20)34-15(2)24(31)32)14-21-23(30)28(25(35)36-21)27-22(29)17-8-10-18(11-9-17)26(3,4)5/h7-15H,6H2,1-5H3,(H,27,29)(H,31,32)/b21-14+.

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

2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 528.65 g/mol, XLogP of 4.78, 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-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).