(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H26N4O5S2 — CID 18805646

About (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-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-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805646) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-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-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805646
• Molecular Formula: C27H26N4O5S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.13
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CC(C)OC(C)C3)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1
• InChI: InChI=1S/C27H26N4O5S2/c1-15-4-7-23-28-24(29-11-16(2)36-17(3)12-29)19(25(32)30(23)10-15)9-22-26(33)31(27(37)38-22)13-18-5-6-20-21(8-18)35-14-34-20/h4-10,16-17H,11-14H2,1-3H3/b22-9+
• InChIKey: FCWBGWLFEKRUFR-LSFURLLWSA-N
• XLogP: 3.75
• TPSA: 85.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(2,6-dimethylmorpholin-4-yl)-7-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-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805646) is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-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-(2,6-dimethylmorpholin-4-yl)-7-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-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CC(C)OC(C)C3)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1.

What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FCWBGWLFEKRUFR-LSFURLLWSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-15-4-7-23-28-24(29-11-16(2)36-17(3)12-29)19(25(32)30(23)10-15)9-22-26(33)31(27(37)38-22)13-18-5-6-20-21(8-18)35-14-34-20/h4-10,16-17H,11-14H2,1-3H3/b22-9+.

What are the key properties of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-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-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 550.66 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).