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

C24H20ClN3O4S2 — CID 18817210

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

(5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817210) has the molecular formula C24H20ClN3O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817210
• Molecular Formula: C24H20ClN3O4S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.06
• IUPAC Name: (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC4CCCO4)C3=O)c(Oc3ccccc3Cl)nc12
• InChI: InChI=1S/C24H20ClN3O4S2/c1-14-6-4-10-27-20(14)26-21(32-18-9-3-2-8-17(18)25)16(22(27)29)12-19-23(30)28(24(33)34-19)13-15-7-5-11-31-15/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3/b19-12+
• InChIKey: GIVSCEDZKZWSHZ-XDHOZWIPSA-N
• XLogP: 4.83
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817210) is (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC4CCCO4)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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GIVSCEDZKZWSHZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H20ClN3O4S2/c1-14-6-4-10-27-20(14)26-21(32-18-9-3-2-8-17(18)25)16(22(27)29)12-19-23(30)28(24(33)34-19)13-15-7-5-11-31-15/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3/b19-12+.

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

(5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.03 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).