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

C30H26FN5O2S2 — CID 22529200

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

(5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529200) has the molecular formula C30H26FN5O2S2 and a molecular weight of 571.70 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)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: (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529200
• Molecular Formula: C30H26FN5O2S2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.15
• IUPAC Name: (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C30H26FN5O2S2/c1-20-11-12-26-32-27(34-15-13-33(14-16-34)24-10-6-5-9-23(24)31)22(28(37)35(26)18-20)17-25-29(38)36(30(39)40-25)19-21-7-3-2-4-8-21/h2-12,17-18H,13-16,19H2,1H3/b25-17+
• InChIKey: JSCLZHFDQANXPL-KOEQRZSOSA-N
• XLogP: 4.87
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.87
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 (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)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 (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529200) is (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)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 (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)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 (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1.

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

The InChIKey is JSCLZHFDQANXPL-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H26FN5O2S2/c1-20-11-12-26-32-27(34-15-13-33(14-16-34)24-10-6-5-9-23(24)31)22(28(37)35(26)18-20)17-25-29(38)36(30(39)40-25)19-21-7-3-2-4-8-21/h2-12,17-18H,13-16,19H2,1H3/b25-17+.

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

(5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)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 571.70 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[2-[4-(2-fluorophenyl)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 22529200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).