3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H32N4O2S2 — CID 3367071

About 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3367071) has the molecular formula C28H32N4O2S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3367071
• Molecular Formula: C28H32N4O2S2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)C(=Cc2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C28H32N4O2S2/c1-2-3-4-5-6-11-19-32-27(34)23(36-28(32)35)20-22-25(29-17-16-21-13-8-7-9-14-21)30-24-15-10-12-18-31(24)26(22)33/h7-10,12-15,18,20,29H,2-6,11,16-17,19H2,1H3
• InChIKey: AIOFDTOYVYWEIO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.91
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': '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-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3367071) is 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)C(=Cc2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AIOFDTOYVYWEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S2/c1-2-3-4-5-6-11-19-32-27(34)23(36-28(32)35)20-22-25(29-17-16-21-13-8-7-9-14-21)30-24-15-10-12-18-31(24)26(22)33/h7-10,12-15,18,20,29H,2-6,11,16-17,19H2,1H3.

What are the key properties of 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.72 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3367071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).