4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C25H16N4O3S2 — CID 3369238

About 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 3369238) has the molecular formula C25H16N4O3S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 3369238
• Molecular Formula: C25H16N4O3S2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.07
• IUPAC Name: 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccnc3)SC2=S)cc1
• InChI: InChI=1S/C25H16N4O3S2/c30-23-21(34-25(33)29(23)20-10-8-16(9-11-20)24(31)32)13-18-15-28(19-6-2-1-3-7-19)27-22(18)17-5-4-12-26-14-17/h1-15H,(H,31,32)
• InChIKey: QIGITPYMIZSHBC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 3369238) is 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccnc3)SC2=S)cc1.

What is the InChIKey of 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is QIGITPYMIZSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O3S2/c30-23-21(34-25(33)29(23)20-10-8-16(9-11-20)24(31)32)13-18-15-28(19-6-2-1-3-7-19)27-22(18)17-5-4-12-26-14-17/h1-15H,(H,31,32).

What are the key properties of 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 484.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 3369238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).