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

C25H26N2O6S2 — CID 43863148

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

2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 43863148) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 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-methoxyphenoxy]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-methoxyphenoxy]propanoic acid
• PubChem CID: 43863148
• Molecular Formula: C25H26N2O6S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C25H26N2O6S2/c1-14(23(30)31)33-18-11-6-15(12-19(18)32-5)13-20-22(29)27(24(34)35-20)26-21(28)16-7-9-17(10-8-16)25(2,3)4/h6-14H,1-5H3,(H,26,28)(H,30,31)/b20-13+
• InChIKey: YZBRYAIAFUSEDO-DEDYPNTBSA-N
• XLogP: 4.39
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.39
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-methoxyphenoxy]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-methoxyphenoxy]propanoic acid (CID 43863148) is 2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]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-methoxyphenoxy]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-methoxyphenoxy]propanoic acid is COc1cc(/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-methoxyphenoxy]propanoic acid?

The InChIKey is YZBRYAIAFUSEDO-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-14(23(30)31)33-18-11-6-15(12-19(18)32-5)13-20-22(29)27(24(34)35-20)26-21(28)16-7-9-17(10-8-16)25(2,3)4/h6-14H,1-5H3,(H,26,28)(H,30,31)/b20-13+.

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-methoxyphenoxy]propanoic acid?

2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 514.63 g/mol, XLogP of 4.39, 7 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-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).