3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H34N4O3S2 — CID 3373800

About 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3373800) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3373800
• Molecular Formula: C26H34N4O3S2
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.21
• IUPAC Name: 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)C(=Cc2c(NCC3CCCO3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C26H34N4O3S2/c1-4-6-8-18(5-2)16-30-25(32)21(35-26(30)34)13-20-23(27-14-19-9-7-12-33-19)28-22-11-10-17(3)15-29(22)24(20)31/h10-11,13,15,18-19,27H,4-9,12,14,16H2,1-3H3
• InChIKey: JGJRFIPLQHGOCK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	5.01
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 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3373800) is 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)C(=Cc2c(NCC3CCCO3)nc3ccc(C)cn3c2=O)SC1=S.

What is the InChIKey of 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JGJRFIPLQHGOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-4-6-8-18(5-2)16-30-25(32)21(35-26(30)34)13-20-23(27-14-19-9-7-12-33-19)28-22-11-10-17(3)15-29(22)24(20)31/h10-11,13,15,18-19,27H,4-9,12,14,16H2,1-3H3.

What are the key properties of 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.72 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3373800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).