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

C23H20N4O4S2 — CID 72654889

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

4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654889) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72654889
• Molecular Formula: C23H20N4O4S2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.09
• IUPAC Name: 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: Cc1ccc(Nc2nc3ccccn3c(=O)c2C=C2SC(=S)N(CCCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C23H20N4O4S2/c1-14-7-9-15(10-8-14)24-20-16(21(30)26-11-3-2-5-18(26)25-20)13-17-22(31)27(23(32)33-17)12-4-6-19(28)29/h2-3,5,7-11,13,24H,4,6,12H2,1H3,(H,28,29)
• InChIKey: IFJYBODGYQXITN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 104.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
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 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654889) is 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1ccc(Nc2nc3ccccn3c(=O)c2C=C2SC(=S)N(CCCC(=O)O)C2=O)cc1.

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

The InChIKey is IFJYBODGYQXITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-14-7-9-15(10-8-14)24-20-16(21(30)26-11-3-2-5-18(26)25-20)13-17-22(31)27(23(32)33-17)12-4-6-19(28)29/h2-3,5,7-11,13,24H,4,6,12H2,1H3,(H,28,29).

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

4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 480.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).