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

C24H24N4O3S2 — CID 2911545

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

3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2911545) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2911545
• Molecular Formula: C24H24N4O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.13
• IUPAC Name: 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCC(C)CC3)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C24H24N4O3S2/c1-15-7-9-26(10-8-15)21-18(22(29)27-13-16(2)5-6-20(27)25-21)12-19-23(30)28(24(32)33-19)14-17-4-3-11-31-17/h3-6,11-13,15H,7-10,14H2,1-2H3
• InChIKey: FXTLNZXNLAPPGW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	4.23
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 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2911545) is 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCC(C)CC3)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1.

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

The InChIKey is FXTLNZXNLAPPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-15-7-9-26(10-8-15)21-18(22(29)27-13-16(2)5-6-20(27)25-21)12-19-23(30)28(24(32)33-19)14-17-4-3-11-31-17/h3-6,11-13,15H,7-10,14H2,1-2H3.

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

3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.62 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2911545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).