(5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H32N4O2S2 — CID 22529618

About (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529618) has the molecular formula C24H32N4O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529618
• Molecular Formula: C24H32N4O2S2
• Molecular Weight: 472.68 g/mol
• Exact Mass: 472.20
• IUPAC Name: (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C24H32N4O2S2/c1-5-8-11-17(7-3)15-28-23(30)19(32-24(28)31)14-18-20(25-12-6-2)26-21-16(4)10-9-13-27(21)22(18)29/h9-10,13-14,17,25H,5-8,11-12,15H2,1-4H3/b19-14+
• InChIKey: UQEJPDXIQFTTMX-XMHGGMMESA-N
• XLogP: 5.24
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529618) is (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C\c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UQEJPDXIQFTTMX-XMHGGMMESA-N. The full InChI is InChI=1S/C24H32N4O2S2/c1-5-8-11-17(7-3)15-28-23(30)19(32-24(28)31)14-18-20(25-12-6-2)26-21-16(4)10-9-13-27(21)22(18)29/h9-10,13-14,17,25H,5-8,11-12,15H2,1-4H3/b19-14+.

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

(5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 472.68 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).