5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H27N3O2S2 — CID 3328668

About 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3328668) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3328668
• Molecular Formula: C27H27N3O2S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.15
• IUPAC Name: 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(c1ccccc1)N1C(=O)C(=Cc2c(N3CCCCC3)c3ccccc3n(C)c2=O)SC1=S
• InChI: InChI=1S/C27H27N3O2S2/c1-18(19-11-5-3-6-12-19)30-26(32)23(34-27(30)33)17-21-24(29-15-9-4-10-16-29)20-13-7-8-14-22(20)28(2)25(21)31/h3,5-8,11-14,17-18H,4,9-10,15-16H2,1-2H3
• InChIKey: SQNZVPOPGXBQEX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 45.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	5.49
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 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3328668) is 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(c1ccccc1)N1C(=O)C(=Cc2c(N3CCCCC3)c3ccccc3n(C)c2=O)SC1=S.

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

The InChIKey is SQNZVPOPGXBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-18(19-11-5-3-6-12-19)30-26(32)23(34-27(30)33)17-21-24(29-15-9-4-10-16-29)20-13-7-8-14-22(20)28(2)25(21)31/h3,5-8,11-14,17-18H,4,9-10,15-16H2,1-2H3.

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

5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 489.67 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3328668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).