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

C20H17N3OS3 — CID 6271032

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

(5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6271032) has the molecular formula C20H17N3OS3 and a molecular weight of 411.58 g/mol. Its IUPAC name is (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6271032
• Molecular Formula: C20H17N3OS3
• Molecular Weight: 411.58 g/mol
• Exact Mass: 411.05
• IUPAC Name: (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
• InChI: InChI=1S/C20H17N3OS3/c1-2-10-22-19(24)17(27-20(22)25)12-14-13-23(15-7-4-3-5-8-15)21-18(14)16-9-6-11-26-16/h3-9,11-13H,2,10H2,1H3/b17-12+
• InChIKey: UKBBUDIVYSWCKW-SFQUDFHCSA-N
• XLogP: 5.21
• TPSA: 38.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.58
LogP ≤ 5	5.21
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 (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6271032) is (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S.

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

The InChIKey is UKBBUDIVYSWCKW-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17N3OS3/c1-2-10-22-19(24)17(27-20(22)25)12-14-13-23(15-7-4-3-5-8-15)21-18(14)16-9-6-11-26-16/h3-9,11-13H,2,10H2,1H3/b17-12+.

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

(5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6271032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).