3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H21N3OS2 — CID 3863473

About 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3863473) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3863473
• Molecular Formula: C24H21N3OS2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.11
• IUPAC Name: 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1C1CCCC1
• InChI: InChI=1S/C24H21N3OS2/c28-23-21(30-24(29)27(23)20-13-7-8-14-20)15-18-16-26(19-11-5-2-6-12-19)25-22(18)17-9-3-1-4-10-17/h1-6,9-12,15-16,20H,7-8,13-14H2
• InChIKey: JADPIPLSPVBREE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3863473) is 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1C1CCCC1.

What is the InChIKey of 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JADPIPLSPVBREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS2/c28-23-21(30-24(29)27(23)20-13-7-8-14-20)15-18-16-26(19-11-5-2-6-12-19)25-22(18)17-9-3-1-4-10-17/h1-6,9-12,15-16,20H,7-8,13-14H2.

What are the key properties of 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 431.59 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3863473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).