(5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H28N4O4S3 — CID 22530073

About (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530073) has the molecular formula C28H28N4O4S3 and a molecular weight of 580.76 g/mol. Its IUPAC name is (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530073
• Molecular Formula: C28H28N4O4S3
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.13
• IUPAC Name: (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C28H28N4O4S3/c33-26-22(17-23-27(34)32(28(37)38-23)21-11-15-39(35,36)18-21)25(29-24-8-4-5-12-31(24)26)30-13-9-20(10-14-30)16-19-6-2-1-3-7-19/h1-8,12,17,20-21H,9-11,13-16,18H2/b23-17+
• InChIKey: KKXSBJHUKZZSJR-HAVVHWLPSA-N
• XLogP: 3.54
• TPSA: 92.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	3.54
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 (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530073) is (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C1CCS(=O)(=O)C1.

What is the InChIKey of (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KKXSBJHUKZZSJR-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H28N4O4S3/c33-26-22(17-23-27(34)32(28(37)38-23)21-11-15-39(35,36)18-21)25(29-24-8-4-5-12-31(24)26)30-13-9-20(10-14-30)16-19-6-2-1-3-7-19/h1-8,12,17,20-21H,9-11,13-16,18H2/b23-17+.

What are the key properties of (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 580.76 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).