(5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18ClN3O3S2 — CID 18817295

About (5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817295) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is (5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-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-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817295
• Molecular Formula: C22H18ClN3O3S2
• Molecular Weight: 471.99 g/mol
• Exact Mass: 471.05
• IUPAC Name: (5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2c(Oc3ccc(Cl)c(C)c3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C22H18ClN3O3S2/c1-4-25-21(28)17(31-22(25)30)11-15-19(29-14-7-8-16(23)13(3)10-14)24-18-12(2)6-5-9-26(18)20(15)27/h5-11H,4H2,1-3H3/b17-11+
• InChIKey: ANNKKDDVJLDZDX-GZTJUZNOSA-N
• XLogP: 4.98
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.99
LogP ≤ 5	4.98
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-(4-chloro-3-methylphenoxy)-9-methyl-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-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817295) is (5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-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-(4-chloro-3-methylphenoxy)-9-methyl-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-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2c(Oc3ccc(Cl)c(C)c3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ANNKKDDVJLDZDX-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-4-25-21(28)17(31-22(25)30)11-15-19(29-14-7-8-16(23)13(3)10-14)24-18-12(2)6-5-9-26(18)20(15)27/h5-11H,4H2,1-3H3/b17-11+.

What are the key properties of (5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 471.99 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).