3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H27N5O3S2 — CID 3847459

About 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3847459) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3847459
• Molecular Formula: C26H27N5O3S2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.16
• IUPAC Name: 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(CCO)CC3)c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C26H27N5O3S2/c1-18-7-8-22-27-23(29-11-9-28(10-12-29)13-14-32)20(24(33)30(22)16-18)15-21-25(34)31(26(35)36-21)17-19-5-3-2-4-6-19/h2-8,15-16,32H,9-14,17H2,1H3
• InChIKey: KQVQKKILIYCSAN-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
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 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3847459) is 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-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-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

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

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

The InChIKey is KQVQKKILIYCSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-18-7-8-22-27-23(29-11-9-28(10-12-29)13-14-32)20(24(33)30(22)16-18)15-21-25(34)31(26(35)36-21)17-19-5-3-2-4-6-19/h2-8,15-16,32H,9-14,17H2,1H3.

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

3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 521.67 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3847459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).