(5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H34N4O2S2 — CID 22529631

About (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529631) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529631
• Molecular Formula: C26H34N4O2S2
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.21
• IUPAC Name: (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C26H34N4O2S2/c1-3-5-11-18(4-2)17-30-25(32)21(34-26(30)33)16-20-23(27-19-12-7-6-8-13-19)28-22-14-9-10-15-29(22)24(20)31/h9-10,14-16,18-19,27H,3-8,11-13,17H2,1-2H3/b21-16+
• InChIKey: BCLVPXFBEFFMBV-LTGZKZEYSA-N
• XLogP: 5.86
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	5.86
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)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529631) is (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BCLVPXFBEFFMBV-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-3-5-11-18(4-2)17-30-25(32)21(34-26(30)33)16-20-23(27-19-12-7-6-8-13-19)28-22-14-9-10-15-29(22)24(20)31/h9-10,14-16,18-19,27H,3-8,11-13,17H2,1-2H3/b21-16+.

What are the key properties of (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.72 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).