3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H22N4O3S2 — CID 5208290

About 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5208290) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5208290
• Molecular Formula: C23H22N4O3S2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.11
• IUPAC Name: 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NCc3ccco3)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C23H22N4O3S2/c1-14-8-9-19-25-20(24-12-16-7-4-10-30-16)17(21(28)26(19)13-14)11-18-22(29)27(23(31)32-18)15-5-2-3-6-15/h4,7-11,13,15,24H,2-3,5-6,12H2,1H3
• InChIKey: FQJJYNDKMMTSQH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	4.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5208290) is 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCc3ccco3)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1.

What is the InChIKey of 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FQJJYNDKMMTSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-14-8-9-19-25-20(24-12-16-7-4-10-30-16)17(21(28)26(19)13-14)11-18-22(29)27(23(31)32-18)15-5-2-3-6-15/h4,7-11,13,15,24H,2-3,5-6,12H2,1H3.

What are the key properties of 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5208290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).