3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C20H23NO3S2 — CID 57113395

About 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 57113395) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 57113395
• Molecular Formula: C20H23NO3S2
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.11
• IUPAC Name: 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCCCCc1ccc(C=CC=C2SC(=S)N(CCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C20H23NO3S2/c1-2-3-4-6-15-9-11-16(12-10-15)7-5-8-17-19(24)21(20(25)26-17)14-13-18(22)23/h5,7-12H,2-4,6,13-14H2,1H3,(H,22,23)
• InChIKey: QMQXQSLYXUSJLX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 57113395) is 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCCCc1ccc(C=CC=C2SC(=S)N(CCC(=O)O)C2=O)cc1.

What is the InChIKey of 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is QMQXQSLYXUSJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-2-3-4-6-15-9-11-16(12-10-15)7-5-8-17-19(24)21(20(25)26-17)14-13-18(22)23/h5,7-12H,2-4,6,13-14H2,1H3,(H,22,23).

What are the key properties of 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 389.54 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 57113395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).