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

C21H24N4O4S2 — CID 92955728

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

(5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92955728) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92955728
• Molecular Formula: C21H24N4O4S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.12
• IUPAC Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@@H](C)C3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C21H24N4O4S2/c1-13-11-23(12-14(2)29-13)18-15(19(26)24-7-5-4-6-17(24)22-18)10-16-20(27)25(8-9-28-3)21(30)31-16/h4-7,10,13-14H,8-9,11-12H2,1-3H3/b16-10+/t13-,14+
• InChIKey: LYIULJXBMPAPTM-YAEPZUJJSA-N
• XLogP: 2.16
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	2.16
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)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92955728) is (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@@H](C)C3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is LYIULJXBMPAPTM-YAEPZUJJSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-13-11-23(12-14(2)29-13)18-15(19(26)24-7-5-4-6-17(24)22-18)10-16-20(27)25(8-9-28-3)21(30)31-16/h4-7,10,13-14H,8-9,11-12H2,1-3H3/b16-10+/t13-,14+.

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

(5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.58 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92955728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).