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

C30H26FN5O2S2 — CID 22529164

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

(5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529164) has the molecular formula C30H26FN5O2S2 and a molecular weight of 571.70 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529164
• Molecular Formula: C30H26FN5O2S2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.15
• IUPAC Name: (5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(c1ccccc1)N1C(=O)/C(=C\c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C30H26FN5O2S2/c1-20(21-9-3-2-4-10-21)36-29(38)25(40-30(36)39)19-22-27(32-26-13-7-8-14-35(26)28(22)37)34-17-15-33(16-18-34)24-12-6-5-11-23(24)31/h2-14,19-20H,15-18H2,1H3/b25-19+
• InChIKey: CFDSBFSZTQEJNO-NCELDCMTSA-N
• XLogP: 5.12
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	5.12
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)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529164) is (5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(c1ccccc1)N1C(=O)/C(=C\c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S.

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

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

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

(5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 571.70 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).