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

C24H28N4O3S2 — CID 18805425

About (5E)-3-cyclohexyl-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-cyclohexyl-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 18805425) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-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-cyclohexyl-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: 18805425
• Molecular Formula: C24H28N4O3S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.16
• IUPAC Name: (5E)-3-cyclohexyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC(C)O1
• InChI: InChI=1S/C24H28N4O3S2/c1-15-13-26(14-16(2)31-15)21-18(22(29)27-11-7-6-10-20(27)25-21)12-19-23(30)28(24(32)33-19)17-8-4-3-5-9-17/h6-7,10-12,15-17H,3-5,8-9,13-14H2,1-2H3/b19-12+
• InChIKey: QZSIWRZCDBEPAD-XDHOZWIPSA-N
• XLogP: 3.84
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
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 (5E)-3-cyclohexyl-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-cyclohexyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805425) is (5E)-3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC(C)O1.

What is the InChIKey of (5E)-3-cyclohexyl-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 QZSIWRZCDBEPAD-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-15-13-26(14-16(2)31-15)21-18(22(29)27-11-7-6-10-20(27)25-21)12-19-23(30)28(24(32)33-19)17-8-4-3-5-9-17/h6-7,10-12,15-17H,3-5,8-9,13-14H2,1-2H3/b19-12+.

What are the key properties of (5E)-3-cyclohexyl-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-cyclohexyl-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 484.65 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-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 18805425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).