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

C18H16N4O4S2 — CID 3342062

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

2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 3342062) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 3342062
• Molecular Formula: C18H16N4O4S2
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.06
• IUPAC Name: 2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C(=Cc2c(N3CCCC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C18H16N4O4S2/c23-14(24)10-22-17(26)12(28-18(22)27)9-11-15(20-6-3-4-7-20)19-13-5-1-2-8-21(13)16(11)25/h1-2,5,8-9H,3-4,6-7,10H2,(H,23,24)
• InChIKey: BBPRPMULULGBGR-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	1.58
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-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 3342062) is 2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2c(N3CCCC3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is BBPRPMULULGBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c23-14(24)10-22-17(26)12(28-18(22)27)9-11-15(20-6-3-4-7-20)19-13-5-1-2-8-21(13)16(11)25/h1-2,5,8-9H,3-4,6-7,10H2,(H,23,24).

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

2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 3342062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).