(5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N4O3S2 — CID 22529682

About (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529682) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[[7-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-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529682
• Molecular Formula: C24H24N4O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.13
• IUPAC Name: (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C24H24N4O3S2/c1-16-8-9-20-26-21(25-11-10-17-6-4-3-5-7-17)18(22(29)28(20)15-16)14-19-23(30)27(12-13-31-2)24(32)33-19/h3-9,14-15,25H,10-13H2,1-2H3/b19-14+
• InChIKey: GUVGJYYDSLKDGR-XMHGGMMESA-N
• XLogP: 3.51
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.51
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 (5E)-3-(2-methoxyethyl)-5-[[7-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-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529682) is (5E)-3-(2-methoxyethyl)-5-[[7-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-(2-methoxyethyl)-5-[[7-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-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S.

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

The InChIKey is GUVGJYYDSLKDGR-XMHGGMMESA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-16-8-9-20-26-21(25-11-10-17-6-4-3-5-7-17)18(22(29)28(20)15-16)14-19-23(30)27(12-13-31-2)24(32)33-19/h3-9,14-15,25H,10-13H2,1-2H3/b19-14+.

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

(5E)-3-(2-methoxyethyl)-5-[[7-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 480.62 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methoxyethyl)-5-[[7-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 22529682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).