2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C21H14FN3O5S2 — CID 18817278

About 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18817278) has the molecular formula C21H14FN3O5S2 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 18817278
• Molecular Formula: C21H14FN3O5S2
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.04
• IUPAC Name: 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)O)C3=O)c(Oc3ccccc3F)nc12
• InChI: InChI=1S/C21H14FN3O5S2/c1-11-5-4-8-24-17(11)23-18(30-14-7-3-2-6-13(14)22)12(19(24)28)9-15-20(29)25(10-16(26)27)21(31)32-15/h2-9H,10H2,1H3,(H,26,27)/b15-9+
• InChIKey: DSKNWGMTNIBVLL-OQLLNIDSSA-N
• XLogP: 3.22
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
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 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18817278) is 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)O)C3=O)c(Oc3ccccc3F)nc12.

What is the InChIKey of 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is DSKNWGMTNIBVLL-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H14FN3O5S2/c1-11-5-4-8-24-17(11)23-18(30-14-7-3-2-6-13(14)22)12(19(24)28)9-15-20(29)25(10-16(26)27)21(31)32-15/h2-9H,10H2,1H3,(H,26,27)/b15-9+.

What are the key properties of 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 471.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18817278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).