(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H23N3O5S2 — CID 18817545

About (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,4-dimethylphenoxy)-9-methyl-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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817545) has the molecular formula C29H23N3O5S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,4-dimethylphenoxy)-9-methyl-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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817545
• Molecular Formula: C29H23N3O5S2
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.11
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
• InChI: InChI=1S/C29H23N3O5S2/c1-16-6-8-21(18(3)11-16)37-26-20(27(33)31-10-4-5-17(2)25(31)30-26)13-24-28(34)32(29(38)39-24)14-19-7-9-22-23(12-19)36-15-35-22/h4-13H,14-15H2,1-3H3/b24-13+
• InChIKey: CEFQYEFLLZJLQF-ZMOGYAJESA-N
• XLogP: 5.54
• TPSA: 82.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.54
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-(2,4-dimethylphenoxy)-9-methyl-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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817545) is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,4-dimethylphenoxy)-9-methyl-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-(2,4-dimethylphenoxy)-9-methyl-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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1.

What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CEFQYEFLLZJLQF-ZMOGYAJESA-N. The full InChI is InChI=1S/C29H23N3O5S2/c1-16-6-8-21(18(3)11-16)37-26-20(27(33)31-10-4-5-17(2)25(31)30-26)13-24-28(34)32(29(38)39-24)14-19-7-9-22-23(12-19)36-15-35-22/h4-13H,14-15H2,1-3H3/b24-13+.

What are the key properties of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,4-dimethylphenoxy)-9-methyl-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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 557.65 g/mol, XLogP of 5.54, 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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).