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

C25H27NO5S2 — CID 27424200

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

3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 27424200) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 27424200
• Molecular Formula: C25H27NO5S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.13
• IUPAC Name: 3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCCCc1ccc(N2C(=O)/C(=C\c3ccc(OCCC(=O)O)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C25H27NO5S2/c1-3-5-6-17-7-10-19(11-8-17)26-24(29)22(33-25(26)32)16-18-9-12-20(21(15-18)30-4-2)31-14-13-23(27)28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,27,28)/b22-16+
• InChIKey: MFPXZEZHUKSMEZ-CJLVFECKSA-N
• XLogP: 5.69
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of 3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 27424200) is 3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

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

The canonical SMILES for 3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is CCCCc1ccc(N2C(=O)/C(=C\c3ccc(OCCC(=O)O)c(OCC)c3)SC2=S)cc1.

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

The InChIKey is MFPXZEZHUKSMEZ-CJLVFECKSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-3-5-6-17-7-10-19(11-8-17)26-24(29)22(33-25(26)32)16-18-9-12-20(21(15-18)30-4-2)31-14-13-23(27)28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,27,28)/b22-16+.

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

3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 485.63 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 27424200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).