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

C22H15Cl2N3O5S3 — CID 18817041

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

(5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817041) has the molecular formula C22H15Cl2N3O5S3 and a molecular weight of 568.49 g/mol. Its IUPAC name is (5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817041
• Molecular Formula: C22H15Cl2N3O5S3
• Molecular Weight: 568.49 g/mol
• Exact Mass: 566.96
• IUPAC Name: (5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(Oc3ccc(Cl)cc3Cl)nc3ccccn3c2=O)SC(=S)N1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H15Cl2N3O5S3/c23-12-4-5-16(15(24)9-12)32-19-14(20(28)26-7-2-1-3-18(26)25-19)10-17-21(29)27(22(33)34-17)13-6-8-35(30,31)11-13/h1-5,7,9-10,13H,6,8,11H2/b17-10+
• InChIKey: ZUSJBAODKJRJDD-LICLKQGHSA-N
• XLogP: 4.18
• TPSA: 98.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817041) is (5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(Oc3ccc(Cl)cc3Cl)nc3ccccn3c2=O)SC(=S)N1C1CCS(=O)(=O)C1.

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

The InChIKey is ZUSJBAODKJRJDD-LICLKQGHSA-N. The full InChI is InChI=1S/C22H15Cl2N3O5S3/c23-12-4-5-16(15(24)9-12)32-19-14(20(28)26-7-2-1-3-18(26)25-19)10-17-21(29)27(22(33)34-17)13-6-8-35(30,31)11-13/h1-5,7,9-10,13H,6,8,11H2/b17-10+.

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

(5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 568.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).