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

C28H24N4O2S2 — CID 22529727

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

(5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529727) has the molecular formula C28H24N4O2S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529727
• Molecular Formula: C28H24N4O2S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.13
• IUPAC Name: (5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(NCCc3ccccc3)nc12
• InChI: InChI=1S/C28H24N4O2S2/c1-19-9-8-16-31-25(19)30-24(29-15-14-20-10-4-2-5-11-20)22(26(31)33)17-23-27(34)32(28(35)36-23)18-21-12-6-3-7-13-21/h2-13,16-17,29H,14-15,18H2,1H3/b23-17+
• InChIKey: WAWJJMZTSBDGRO-HAVVHWLPSA-N
• XLogP: 5.06
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.06
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-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529727) is (5E)-3-benzyl-5-[[9-methyl-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 (5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(NCCc3ccccc3)nc12.

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

The InChIKey is WAWJJMZTSBDGRO-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H24N4O2S2/c1-19-9-8-16-31-25(19)30-24(29-15-14-20-10-4-2-5-11-20)22(26(31)33)17-23-27(34)32(28(35)36-23)18-21-12-6-3-7-13-21/h2-13,16-17,29H,14-15,18H2,1H3/b23-17+.

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

(5E)-3-benzyl-5-[[9-methyl-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 512.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[9-methyl-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 22529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).