3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H25N3O2S2 — CID 3266704

About 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3266704) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3266704
• Molecular Formula: C26H25N3O2S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.14
• IUPAC Name: 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCCC2)c2ccccc21
• InChI: InChI=1S/C26H25N3O2S2/c1-2-28-21-13-7-6-12-19(21)23(27-14-8-9-15-27)20(24(28)30)16-22-25(31)29(26(32)33-22)17-18-10-4-3-5-11-18/h3-7,10-13,16H,2,8-9,14-15,17H2,1H3
• InChIKey: HGYBPAAOAYZXED-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 45.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	5.02
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 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3266704) is 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(=O)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCCC2)c2ccccc21.

What is the InChIKey of 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HGYBPAAOAYZXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-2-28-21-13-7-6-12-19(21)23(27-14-8-9-15-27)20(24(28)30)16-22-25(31)29(26(32)33-22)17-18-10-4-3-5-11-18/h3-7,10-13,16H,2,8-9,14-15,17H2,1H3.

What are the key properties of 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 475.64 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3266704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).