(5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H24N4O3S2 — CID 1393541

About (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1393541) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1393541
• Molecular Formula: C25H24N4O3S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.13
• IUPAC Name: (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCOCC3)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C25H24N4O3S2/c1-16-8-9-21-26-22(27-10-12-32-13-11-27)19(23(30)28(21)15-16)14-20-24(31)29(25(33)34-20)17(2)18-6-4-3-5-7-18/h3-9,14-15,17H,10-13H2,1-2H3/b20-14+/t17-/m1/s1
• InChIKey: OUMQFDZHKRFVJP-HDAKKWKLSA-N
• XLogP: 3.80
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
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)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1393541) is (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCOCC3)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1.

What is the InChIKey of (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OUMQFDZHKRFVJP-HDAKKWKLSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-16-8-9-21-26-22(27-10-12-32-13-11-27)19(23(30)28(21)15-16)14-20-24(31)29(25(33)34-20)17(2)18-6-4-3-5-7-18/h3-9,14-15,17H,10-13H2,1-2H3/b20-14+/t17-/m1/s1.

What are the key properties of (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.63 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1393541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).