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

C24H20ClN3O3S2 — CID 18817218

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

(5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817218) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817218
• Molecular Formula: C24H20ClN3O3S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.06
• IUPAC Name: (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(Oc3ccccc3Cl)nc12
• InChI: InChI=1S/C24H20ClN3O3S2/c1-14-7-6-12-27-20(14)26-21(31-18-11-5-4-10-17(18)25)16(22(27)29)13-19-23(30)28(24(32)33-19)15-8-2-3-9-15/h4-7,10-13,15H,2-3,8-9H2,1H3/b19-13+
• InChIKey: MJSVZSQFZVQUPO-CPNJWEJPSA-N
• XLogP: 5.59
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.59
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)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817218) is (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(Oc3ccccc3Cl)nc12.

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

The InChIKey is MJSVZSQFZVQUPO-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-14-7-6-12-27-20(14)26-21(31-18-11-5-4-10-17(18)25)16(22(27)29)13-19-23(30)28(24(32)33-19)15-8-2-3-9-15/h4-7,10-13,15H,2-3,8-9H2,1H3/b19-13+.

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

(5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.03 g/mol, XLogP of 5.59, 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)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).