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

C22H20N4O3S2 — CID 18805439

About (5E)-3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 18805439) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 18805439
• Molecular Formula: C22H20N4O3S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.10
• IUPAC Name: (5E)-3-(furan-2-ylmethyl)-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(Cc4ccco4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C22H20N4O3S2/c1-14-6-7-18-23-19(24-8-2-3-9-24)16(20(27)25(18)12-14)11-17-21(28)26(22(30)31-17)13-15-5-4-10-29-15/h4-7,10-12H,2-3,8-9,13H2,1H3/b17-11+
• InChIKey: DHNIMOKVQCDRIQ-GZTJUZNOSA-N
• XLogP: 3.60
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805439) is (5E)-3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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(Cc4ccco4)C3=O)c(=O)n2c1.

What is the InChIKey of (5E)-3-(furan-2-ylmethyl)-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 DHNIMOKVQCDRIQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-14-6-7-18-23-19(24-8-2-3-9-24)16(20(27)25(18)12-14)11-17-21(28)26(22(30)31-17)13-15-5-4-10-29-15/h4-7,10-12H,2-3,8-9,13H2,1H3/b17-11+.

What are the key properties of (5E)-3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 452.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(furan-2-ylmethyl)-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 18805439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).