4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C25H24N4O4S2 — CID 4688781

About 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 4688781) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 4688781
• Molecular Formula: C25H24N4O4S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.12
• IUPAC Name: 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(N(C)Cc3ccccc3)nc12
• InChI: InChI=1S/C25H24N4O4S2/c1-16-8-6-12-28-21(16)26-22(27(2)15-17-9-4-3-5-10-17)18(23(28)32)14-19-24(33)29(25(34)35-19)13-7-11-20(30)31/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H,30,31)
• InChIKey: IGUNCZKJYARFDY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
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 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 4688781) is 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1cccn2c(=O)c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(N(C)Cc3ccccc3)nc12.

What is the InChIKey of 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is IGUNCZKJYARFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-16-8-6-12-28-21(16)26-22(27(2)15-17-9-4-3-5-10-17)18(23(28)32)14-19-24(33)29(25(34)35-19)13-7-11-20(30)31/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H,30,31).

What are the key properties of 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 508.63 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 4688781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).