(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H22N4O4S3 — CID 18805592

About (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805592) has the molecular formula C21H22N4O4S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805592
• Molecular Formula: C21H22N4O4S3
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.08
• IUPAC Name: (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCCC3)c(/C=C3/SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C21H22N4O4S3/c1-13-4-5-17-22-18(23-7-2-3-8-23)15(19(26)24(17)11-13)10-16-20(27)25(21(30)31-16)14-6-9-32(28,29)12-14/h4-5,10-11,14H,2-3,6-9,12H2,1H3/b16-10+
• InChIKey: VHTOMPZIMPYRAK-MHWRWJLKSA-N
• XLogP: 1.99
• TPSA: 92.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	1.99
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)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805592) is (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCCC3)c(/C=C3/SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(=O)n2c1.

What is the InChIKey of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VHTOMPZIMPYRAK-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H22N4O4S3/c1-13-4-5-17-22-18(23-7-2-3-8-23)15(19(26)24(17)11-13)10-16-20(27)25(21(30)31-16)14-6-9-32(28,29)12-14/h4-5,10-11,14H,2-3,6-9,12H2,1H3/b16-10+.

What are the key properties of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.63 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).