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

C20H14ClN3O3S2 — CID 18816755

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

(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18816755) has the molecular formula C20H14ClN3O3S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18816755
• Molecular Formula: C20H14ClN3O3S2
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.02
• IUPAC Name: (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2c(Oc3ccccc3Cl)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C20H14ClN3O3S2/c1-2-23-19(26)15(29-20(23)28)11-12-17(27-14-8-4-3-7-13(14)21)22-16-9-5-6-10-24(16)18(12)25/h3-11H,2H2,1H3/b15-11+
• InChIKey: JUUKUWOEXRZNBA-RVDMUPIBSA-N
• XLogP: 4.36
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18816755) is (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2c(Oc3ccccc3Cl)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is JUUKUWOEXRZNBA-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H14ClN3O3S2/c1-2-23-19(26)15(29-20(23)28)11-12-17(27-14-8-4-3-7-13(14)21)22-16-9-5-6-10-24(16)18(12)25/h3-11H,2H2,1H3/b15-11+.

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

(5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.94 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18816755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).