(5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19N3OS3 — CID 2139053

About (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2139053) has the molecular formula C22H19N3OS3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2139053
• Molecular Formula: C22H19N3OS3
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.07
• IUPAC Name: (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C1CCCC1
• InChI: InChI=1S/C22H19N3OS3/c26-21-19(29-22(27)25(21)17-9-4-5-10-17)13-15-14-24(16-7-2-1-3-8-16)23-20(15)18-11-6-12-28-18/h1-3,6-8,11-14,17H,4-5,9-10H2/b19-13-
• InChIKey: WAHVZOWSQQWODM-UYRXBGFRSA-N
• XLogP: 5.74
• TPSA: 38.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
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 (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2139053) is (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C1CCCC1.

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

The InChIKey is WAHVZOWSQQWODM-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H19N3OS3/c26-21-19(29-22(27)25(21)17-9-4-5-10-17)13-15-14-24(16-7-2-1-3-8-16)23-20(15)18-11-6-12-28-18/h1-3,6-8,11-14,17H,4-5,9-10H2/b19-13-.

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

(5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.62 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2139053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).