3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C26H25N3O5S2 — CID 18817351

About 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 18817351) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 18817351
• Molecular Formula: C26H25N3O5S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.12
• IUPAC Name: 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1ccc(C(C)C)c(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1
• InChI: InChI=1S/C26H25N3O5S2/c1-14(2)17-8-7-15(3)12-19(17)34-23-18(24(32)28-10-5-6-16(4)22(28)27-23)13-20-25(33)29(26(35)36-20)11-9-21(30)31/h5-8,10,12-14H,9,11H2,1-4H3,(H,30,31)/b20-13+
• InChIKey: PNVJIJXYHBLFFR-DEDYPNTBSA-N
• XLogP: 4.90
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.90
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 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 18817351) is 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc(C(C)C)c(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1.

What is the InChIKey of 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is PNVJIJXYHBLFFR-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-14(2)17-8-7-15(3)12-19(17)34-23-18(24(32)28-10-5-6-16(4)22(28)27-23)13-20-25(33)29(26(35)36-20)11-9-21(30)31/h5-8,10,12-14H,9,11H2,1-4H3,(H,30,31)/b20-13+.

What are the key properties of 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 523.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 18817351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).