3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H24N6O4S2 — CID 5119056

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[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-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5119056) has the molecular formula C26H24N6O4S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[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-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5119056
• Molecular Formula: C26H24N6O4S2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.13
• IUPAC Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NCCO)c(C=C3SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(=O)n2c1
• InChI: InChI=1S/C26H24N6O4S2/c1-15-9-10-20-28-22(27-11-12-33)18(23(34)30(20)14-15)13-19-24(35)31(26(37)38-19)21-16(2)29(3)32(25(21)36)17-7-5-4-6-8-17/h4-10,13-14,27,33H,11-12H2,1-3H3
• InChIKey: ILQRRQSAXUGICU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[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-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5119056) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[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-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[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-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCCO)c(C=C3SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(=O)n2c1.

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

The InChIKey is ILQRRQSAXUGICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S2/c1-15-9-10-20-28-22(27-11-12-33)18(23(34)30(20)14-15)13-19-24(35)31(26(37)38-19)21-16(2)29(3)32(25(21)36)17-7-5-4-6-8-17/h4-10,13-14,27,33H,11-12H2,1-3H3.

What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[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-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 548.65 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5119056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).