3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H30N4O4S2 — CID 3824653

About 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3824653) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3824653
• Molecular Formula: C23H30N4O4S2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=Cc2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C23H30N4O4S2/c1-3-4-5-6-10-27-22(30)18(33-23(27)32)15-17-19(24-9-13-31-14-12-28)25-20-16(2)8-7-11-26(20)21(17)29/h7-8,11,15,24,28H,3-6,9-10,12-14H2,1-2H3
• InChIKey: UEPABAFUMHKTFX-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3824653) is 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UEPABAFUMHKTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-3-4-5-6-10-27-22(30)18(33-23(27)32)15-17-19(24-9-13-31-14-12-28)25-20-16(2)8-7-11-26(20)21(17)29/h7-8,11,15,24,28H,3-6,9-10,12-14H2,1-2H3.

What are the key properties of 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.65 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).