5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H24N4O2S3 — CID 3550265

About 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3550265) has the molecular formula C25H24N4O2S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3550265
• Molecular Formula: C25H24N4O2S3
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.11
• IUPAC Name: 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CN2C(=O)C(=Cc3c(N4CCSCC4)nc4c(C)cccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C25H24N4O2S3/c1-16-5-7-18(8-6-16)15-29-24(31)20(34-25(29)32)14-19-22(27-10-12-33-13-11-27)26-21-17(2)4-3-9-28(21)23(19)30/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: WHCOUYVCRVRALH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 57.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	4.27
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 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3550265) is 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CN2C(=O)C(=Cc3c(N4CCSCC4)nc4c(C)cccn4c3=O)SC2=S)cc1.

What is the InChIKey of 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WHCOUYVCRVRALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S3/c1-16-5-7-18(8-6-16)15-29-24(31)20(34-25(29)32)14-19-22(27-10-12-33-13-11-27)26-21-17(2)4-3-9-28(21)23(19)30/h3-9,14H,10-13,15H2,1-2H3.

What are the key properties of 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 508.69 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3550265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).