5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16N4O3S2 — CID 5062555

About 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5062555) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5062555
• Molecular Formula: C20H16N4O3S2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.07
• IUPAC Name: 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C20H16N4O3S2/c1-2-8-24-19(26)15(29-20(24)28)11-14-17(21-12-13-6-5-10-27-13)22-16-7-3-4-9-23(16)18(14)25/h2-7,9-11,21H,1,8,12H2
• InChIKey: QAAKDWHFUMLTTQ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5062555) is 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QAAKDWHFUMLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-2-8-24-19(26)15(29-20(24)28)11-14-17(21-12-13-6-5-10-27-13)22-16-7-3-4-9-23(16)18(14)25/h2-7,9-11,21H,1,8,12H2.

What are the key properties of 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5062555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).