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

C27H28N4O4S2 — CID 3329128

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

5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3329128) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3329128
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)C(=Cc3c(N4CC(C)OC(C)C4)nc4ccc(C)cn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C27H28N4O4S2/c1-16-5-10-23-28-24(29-13-17(2)35-18(3)14-29)21(25(32)30(23)12-16)11-22-26(33)31(27(36)37-22)15-19-6-8-20(34-4)9-7-19/h5-12,17-18H,13-15H2,1-4H3
• InChIKey: JYXGYIAFLYDUJL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.03
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 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3329128) is 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)C(=Cc3c(N4CC(C)OC(C)C4)nc4ccc(C)cn4c3=O)SC2=S)cc1.

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

The InChIKey is JYXGYIAFLYDUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-16-5-10-23-28-24(29-13-17(2)35-18(3)14-29)21(25(32)30(23)12-16)11-22-26(33)31(27(36)37-22)15-19-6-8-20(34-4)9-7-19/h5-12,17-18H,13-15H2,1-4H3.

What are the key properties of 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 536.68 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3329128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).