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

C20H12ClN3O5S2 — CID 45126691

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

2-[(5E)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 45126691) has the molecular formula C20H12ClN3O5S2 and a molecular weight of 473.92 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(4-chlorophenoxy)-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-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 45126691
• Molecular Formula: C20H12ClN3O5S2
• Molecular Weight: 473.92 g/mol
• Exact Mass: 472.99
• IUPAC Name: 2-[(5E)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C\c2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C20H12ClN3O5S2/c21-11-4-6-12(7-5-11)29-17-13(18(27)23-8-2-1-3-15(23)22-17)9-14-19(28)24(10-16(25)26)20(30)31-14/h1-9H,10H2,(H,25,26)/b14-9+
• InChIKey: MSQIGQSLTQCGIH-NTEUORMPSA-N
• XLogP: 3.43
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	3.43
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-(4-chlorophenoxy)-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-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 45126691) is 2-[(5E)-5-[[2-(4-chlorophenoxy)-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-(4-chlorophenoxy)-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-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is MSQIGQSLTQCGIH-NTEUORMPSA-N. The full InChI is InChI=1S/C20H12ClN3O5S2/c21-11-4-6-12(7-5-11)29-17-13(18(27)23-8-2-1-3-15(23)22-17)9-14-19(28)24(10-16(25)26)20(30)31-14/h1-9H,10H2,(H,25,26)/b14-9+.

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

2-[(5E)-5-[[2-(4-chlorophenoxy)-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 473.92 g/mol, XLogP of 3.43, 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-(4-chlorophenoxy)-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 45126691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).