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

C23H20ClN3O3S2 — CID 18817196

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

(5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817196) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is (5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817196
• Molecular Formula: C23H20ClN3O3S2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.06
• IUPAC Name: (5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C\c2c(Oc3ccccc3Cl)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C23H20ClN3O3S2/c1-3-4-11-27-22(29)18(32-23(27)31)13-15-20(30-17-10-6-5-9-16(17)24)25-19-14(2)8-7-12-26(19)21(15)28/h5-10,12-13H,3-4,11H2,1-2H3/b18-13+
• InChIKey: XYIGJNPQJUWHTI-QGOAFFKASA-N
• XLogP: 5.45
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.45
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-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817196) is (5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C\c2c(Oc3ccccc3Cl)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is XYIGJNPQJUWHTI-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-3-4-11-27-22(29)18(32-23(27)31)13-15-20(30-17-10-6-5-9-16(17)24)25-19-14(2)8-7-12-26(19)21(15)28/h5-10,12-13H,3-4,11H2,1-2H3/b18-13+.

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

(5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.02 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-butyl-5-[[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).