3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19N3O2S3 — CID 4602296

About 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4602296) has the molecular formula C22H19N3O2S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4602296
• Molecular Formula: C22H19N3O2S3
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.06
• IUPAC Name: 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)N1C(=O)C(=Cc2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C22H19N3O2S3/c1-3-14(2)25-21(27)17(30-22(25)28)13-16-19(29-15-9-5-4-6-10-15)23-18-11-7-8-12-24(18)20(16)26/h4-14H,3H2,1-2H3
• InChIKey: OXBDEOPDFATWSM-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 54.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4602296) is 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)C(=Cc2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OXBDEOPDFATWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S3/c1-3-14(2)25-21(27)17(30-22(25)28)13-16-19(29-15-9-5-4-6-10-15)23-18-11-7-8-12-24(18)20(16)26/h4-14H,3H2,1-2H3.

What are the key properties of 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.61 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4602296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).