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

C24H24N2O6S2 — CID 43863502

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

2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43863502) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 43863502
• Molecular Formula: C24H24N2O6S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.11
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OC(CC)C(=O)O
• InChI: InChI=1S/C24H24N2O6S2/c1-4-17(23(29)30)32-18-11-8-15(12-19(18)31-5-2)13-20-22(28)26(24(33)34-20)25-21(27)16-9-6-14(3)7-10-16/h6-13,17H,4-5H2,1-3H3,(H,25,27)(H,29,30)/b20-13+
• InChIKey: BPZUNEIZDBQPOC-DEDYPNTBSA-N
• XLogP: 4.18
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.18
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-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43863502) is 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

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

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

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

The InChIKey is BPZUNEIZDBQPOC-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-4-17(23(29)30)32-18-11-8-15(12-19(18)31-5-2)13-20-22(28)26(24(33)34-20)25-21(27)16-9-6-14(3)7-10-16/h6-13,17H,4-5H2,1-3H3,(H,25,27)(H,29,30)/b20-13+.

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

2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 500.60 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43863502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).