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

C24H19Cl2N3O3S2 — CID 18817028

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

(5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817028) has the molecular formula C24H19Cl2N3O3S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817028
• Molecular Formula: C24H19Cl2N3O3S2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.02
• IUPAC Name: (5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(Oc3ccc(Cl)cc3Cl)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C24H19Cl2N3O3S2/c25-14-9-10-18(17(26)12-14)32-21-16(22(30)28-11-5-4-8-20(28)27-21)13-19-23(31)29(24(33)34-19)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2/b19-13+
• InChIKey: QSVDTVWZHGGLHY-CPNJWEJPSA-N
• XLogP: 6.33
• 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	532.47
LogP ≤ 5	6.33
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)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817028) is (5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(Oc3ccc(Cl)cc3Cl)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1.

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

The InChIKey is QSVDTVWZHGGLHY-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S2/c25-14-9-10-18(17(26)12-14)32-21-16(22(30)28-11-5-4-8-20(28)27-21)13-19-23(31)29(24(33)34-19)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2/b19-13+.

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

(5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 532.47 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).