(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H19N3O5S2 — CID 18816712

About (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18816712) has the molecular formula C27H19N3O5S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18816712
• Molecular Formula: C27H19N3O5S2
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.08
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c1
• InChI: InChI=1S/C27H19N3O5S2/c1-16-5-4-6-18(11-16)35-24-19(25(31)29-10-3-2-7-23(29)28-24)13-22-26(32)30(27(36)37-22)14-17-8-9-20-21(12-17)34-15-33-20/h2-13H,14-15H2,1H3/b22-13+
• InChIKey: WWWMHRQBZPCXIM-LPYMAVHISA-N
• XLogP: 4.93
• TPSA: 82.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18816712) is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c1.

What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WWWMHRQBZPCXIM-LPYMAVHISA-N. The full InChI is InChI=1S/C27H19N3O5S2/c1-16-5-4-6-18(11-16)35-24-19(25(31)29-10-3-2-7-23(29)28-24)13-22-26(32)30(27(36)37-22)14-17-8-9-20-21(12-17)34-15-33-20/h2-13H,14-15H2,1H3/b22-13+.

What are the key properties of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 529.60 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18816712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).