3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H26N6O3S2 — CID 5119066

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5119066) has the molecular formula C28H26N6O3S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5119066
• Molecular Formula: C28H26N6O3S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.15
• IUPAC Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(N2C(=O)C(=Cc3c(N4CCCCC4)nc4ccccn4c3=O)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H26N6O3S2/c1-18-23(27(37)34(30(18)2)19-11-5-3-6-12-19)33-26(36)21(39-28(33)38)17-20-24(31-14-8-4-9-15-31)29-22-13-7-10-16-32(22)25(20)35/h3,5-7,10-13,16-17H,4,8-9,14-15H2,1-2H3
• InChIKey: NYYUXLSSQVRGKU-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 84.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5119066) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)C(=Cc3c(N4CCCCC4)nc4ccccn4c3=O)SC2=S)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is NYYUXLSSQVRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S2/c1-18-23(27(37)34(30(18)2)19-11-5-3-6-12-19)33-26(36)21(39-28(33)38)17-20-24(31-14-8-4-9-15-31)29-22-13-7-10-16-32(22)25(20)35/h3,5-7,10-13,16-17H,4,8-9,14-15H2,1-2H3.

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

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 558.69 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5119066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).