(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H30N4O5S2 — CID 18805416

About (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805416) has the molecular formula C28H30N4O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805416
• Molecular Formula: C28H30N4O5S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.17
• IUPAC Name: (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3c(N4CC(C)OC(C)C4)nc4ccccn4c3=O)SC2=S)cc1OC
• InChI: InChI=1S/C28H30N4O5S2/c1-17-15-30(16-18(2)37-17)25-20(26(33)31-11-6-5-7-24(31)29-25)14-23-27(34)32(28(38)39-23)12-10-19-8-9-21(35-3)22(13-19)36-4/h5-9,11,13-14,17-18H,10,12,15-16H2,1-4H3/b23-14+
• InChIKey: YELZPWLIJRHIKH-OEAKJJBVSA-N
• XLogP: 3.77
• TPSA: 85.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.77
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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805416) is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C\c3c(N4CC(C)OC(C)C4)nc4ccccn4c3=O)SC2=S)cc1OC.

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

The InChIKey is YELZPWLIJRHIKH-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H30N4O5S2/c1-17-15-30(16-18(2)37-17)25-20(26(33)31-11-6-5-7-24(31)29-25)14-23-27(34)32(28(38)39-23)12-10-19-8-9-21(35-3)22(13-19)36-4/h5-9,11,13-14,17-18H,10,12,15-16H2,1-4H3/b23-14+.

What are the key properties of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 566.71 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).