acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H22FN3O6S2 — CID 45128809

About acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 45128809) has the molecular formula C25H22FN3O6S2 and a molecular weight of 543.60 g/mol. Its IUPAC name is acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 45128809
• Molecular Formula: C25H22FN3O6S2
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.09
• IUPAC Name: acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(=O)O.O=C1/C(=C\c2c(Oc3ccc(F)cc3)nc3ccccn3c2=O)SC(=S)N1CC1CCCO1
• InChI: InChI=1S/C23H18FN3O4S2.C2H4O2/c24-14-6-8-15(9-7-14)31-20-17(21(28)26-10-2-1-5-19(26)25-20)12-18-22(29)27(23(32)33-18)13-16-4-3-11-30-16;1-2(3)4/h1-2,5-10,12,16H,3-4,11,13H2;1H3,(H,3,4)/b18-12+
• InChIKey: DMGLAZHPJMMVAD-XMMWENQYSA-N
• XLogP: 4.10
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.10
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 acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 45128809) is acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)O.O=C1/C(=C\c2c(Oc3ccc(F)cc3)nc3ccccn3c2=O)SC(=S)N1CC1CCCO1.

What is the InChIKey of acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DMGLAZHPJMMVAD-XMMWENQYSA-N. The full InChI is InChI=1S/C23H18FN3O4S2.C2H4O2/c24-14-6-8-15(9-7-14)31-20-17(21(28)26-10-2-1-5-19(26)25-20)12-18-22(29)27(23(32)33-18)13-16-4-3-11-30-16;1-2(3)4/h1-2,5-10,12,16H,3-4,11,13H2;1H3,(H,3,4)/b18-12+;.

What are the key properties of acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 543.60 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(5E)-5-[[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 45128809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).