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

C25H22ClN3O3S2 — CID 18817209

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

(5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817209) has the molecular formula C25H22ClN3O3S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-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-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817209
• Molecular Formula: C25H22ClN3O3S2
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.08
• IUPAC Name: (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(Oc3ccccc3Cl)nc12
• InChI: InChI=1S/C25H22ClN3O3S2/c1-15-8-7-13-28-21(15)27-22(32-19-12-6-5-11-18(19)26)17(23(28)30)14-20-24(31)29(25(33)34-20)16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3/b20-14+
• InChIKey: AIJSTMUXGATVFT-XSFVSMFZSA-N
• XLogP: 5.98
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	5.98
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-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-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-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817209) is (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)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-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AIJSTMUXGATVFT-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H22ClN3O3S2/c1-15-8-7-13-28-21(15)27-22(32-19-12-6-5-11-18(19)26)17(23(28)30)14-20-24(31)29(25(33)34-20)16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3/b20-14+.

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

(5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.06 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).