4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid

C23H16N2O5S2 — CID 6177939

About 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid

4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid (PubChem CID 6177939) has the molecular formula C23H16N2O5S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid
• PubChem CID: 6177939
• Molecular Formula: C23H16N2O5S2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.05
• IUPAC Name: 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)cc1
• InChI: InChI=1S/C23H16N2O5S2/c26-19-13-17(20(27)24(19)16-11-9-15(10-12-16)22(29)30)25-21(28)18(32-23(25)31)8-4-7-14-5-2-1-3-6-14/h1-12,17H,13H2,(H,29,30)/b7-4+,18-8-
• InChIKey: WEEACUNPOHWAFM-DFBITEFZSA-N
• XLogP: 3.47
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.47
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid?

The IUPAC name of 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid (CID 6177939) is 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid.

What is the SMILES notation for 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid?

The canonical SMILES for 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)cc1.

What is the InChIKey of 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid?

The InChIKey is WEEACUNPOHWAFM-DFBITEFZSA-N. The full InChI is InChI=1S/C23H16N2O5S2/c26-19-13-17(20(27)24(19)16-11-9-15(10-12-16)22(29)30)25-21(28)18(32-23(25)31)8-4-7-14-5-2-1-3-6-14/h1-12,17H,13H2,(H,29,30)/b7-4+,18-8-.

What are the key properties of 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid?

4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 6177939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).