3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21N3O2S3 — CID 2914141

About 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2914141) has the molecular formula C23H21N3O2S3 and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2914141
• Molecular Formula: C23H21N3O2S3
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.08
• IUPAC Name: 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=Cc2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C23H21N3O2S3/c1-3-4-12-25-22(28)18(31-23(25)29)13-17-20(30-16-8-6-5-7-9-16)24-19-11-10-15(2)14-26(19)21(17)27/h5-11,13-14H,3-4,12H2,1-2H3
• InChIKey: UGSPCCBJVVRYPM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 54.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.16
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-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2914141) is 3-butyl-5-[(7-methyl-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-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=Cc2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S.

What is the InChIKey of 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UGSPCCBJVVRYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S3/c1-3-4-12-25-22(28)18(31-23(25)29)13-17-20(30-16-8-6-5-7-9-16)24-19-11-10-15(2)14-26(19)21(17)27/h5-11,13-14H,3-4,12H2,1-2H3.

What are the key properties of 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 467.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2914141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).