(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H29N7O3S2 — CID 22530116

About (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530116) has the molecular formula C29H29N7O3S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530116
• Molecular Formula: C29H29N7O3S2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.18
• IUPAC Name: (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(N3CCN(C)CC3)nc12
• InChI: InChI=1S/C29H29N7O3S2/c1-18-9-8-12-34-24(18)30-25(33-15-13-31(3)14-16-33)21(26(34)37)17-22-27(38)35(29(40)41-22)23-19(2)32(4)36(28(23)39)20-10-6-5-7-11-20/h5-12,17H,13-16H2,1-4H3/b22-17+
• InChIKey: NFDAYBGYVXRQTD-OQKWZONESA-N
• XLogP: 2.96
• TPSA: 88.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
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 (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530116) is (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(N3CCN(C)CC3)nc12.

What is the InChIKey of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NFDAYBGYVXRQTD-OQKWZONESA-N. The full InChI is InChI=1S/C29H29N7O3S2/c1-18-9-8-12-34-24(18)30-25(33-15-13-31(3)14-16-33)21(26(34)37)17-22-27(38)35(29(40)41-22)23-19(2)32(4)36(28(23)39)20-10-6-5-7-11-20/h5-12,17H,13-16H2,1-4H3/b22-17+.

What are the key properties of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 587.73 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).