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

C22H23N3O2S2 — CID 3430273

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

5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3430273) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3430273
• Molecular Formula: C22H23N3O2S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.12
• IUPAC Name: 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2c(N3CCCCC3)c3ccccc3n(C)c2=O)SC1=S
• InChI: InChI=1S/C22H23N3O2S2/c1-3-11-25-21(27)18(29-22(25)28)14-16-19(24-12-7-4-8-13-24)15-9-5-6-10-17(15)23(2)20(16)26/h3,5-6,9-10,14H,1,4,7-8,11-13H2,2H3
• InChIKey: CHQVFFBOPHHKNT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 45.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	3.92
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': 'isolated_alkene', '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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3430273) is 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CHQVFFBOPHHKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-3-11-25-21(27)18(29-22(25)28)14-16-19(24-12-7-4-8-13-24)15-9-5-6-10-17(15)23(2)20(16)26/h3,5-6,9-10,14H,1,4,7-8,11-13H2,2H3.

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

5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.58 g/mol, XLogP of 3.92, 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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3430273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).