3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N4O3S2 — CID 3346617

About 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3346617) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3346617
• Molecular Formula: C24H24N4O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.13
• IUPAC Name: 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=Cc2c(NCC(O)c3ccccc3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C24H24N4O3S2/c1-2-3-12-28-23(31)19(33-24(28)32)14-17-21(25-15-18(29)16-9-5-4-6-10-16)26-20-11-7-8-13-27(20)22(17)30/h4-11,13-14,18,25,29H,2-3,12,15H2,1H3
• InChIKey: NSXXAPSMOKAOSU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3346617) is 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=Cc2c(NCC(O)c3ccccc3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NSXXAPSMOKAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-2-3-12-28-23(31)19(33-24(28)32)14-17-21(25-15-18(29)16-9-5-4-6-10-16)26-20-11-7-8-13-27(20)22(17)30/h4-11,13-14,18,25,29H,2-3,12,15H2,1H3.

What are the key properties of 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.62 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3346617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).