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

C29H27N5O3S2 — CID 3631414

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

5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3631414) has the molecular formula C29H27N5O3S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3631414
• Molecular Formula: C29H27N5O3S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.16
• IUPAC Name: 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C29H27N5O3S2/c1-20-9-10-25-30-26(32-13-11-31(12-14-32)18-21-6-3-2-4-7-21)23(27(35)33(25)17-20)16-24-28(36)34(29(38)39-24)19-22-8-5-15-37-22/h2-10,15-17H,11-14,18-19H2,1H3
• InChIKey: RHRNUXXSWZTDIA-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 74.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.32
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 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3631414) is 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1.

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

The InChIKey is RHRNUXXSWZTDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S2/c1-20-9-10-25-30-26(32-13-11-31(12-14-32)18-21-6-3-2-4-7-21)23(27(35)33(25)17-20)16-24-28(36)34(29(38)39-24)19-22-8-5-15-37-22/h2-10,15-17H,11-14,18-19H2,1H3.

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

5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 557.70 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3631414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).