3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H20N4O2S3 — CID 3733903

About 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3733903) has the molecular formula C23H20N4O2S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3733903
• Molecular Formula: C23H20N4O2S3
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.07
• IUPAC Name: 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(N3CCSCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C23H20N4O2S3/c28-21-17(14-18-22(29)27(23(30)32-18)15-16-6-2-1-3-7-16)20(25-10-12-31-13-11-25)24-19-8-4-5-9-26(19)21/h1-9,14H,10-13,15H2
• InChIKey: XOAWWCGRIHJJIG-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 57.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3733903) is 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(N3CCSCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1.

What is the InChIKey of 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XOAWWCGRIHJJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S3/c28-21-17(14-18-22(29)27(23(30)32-18)15-16-6-2-1-3-7-16)20(25-10-12-31-13-11-25)24-19-8-4-5-9-26(19)21/h1-9,14H,10-13,15H2.

What are the key properties of 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.64 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[(4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3733903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).