(5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H31N5O2S2 — CID 98148294

About (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98148294) has the molecular formula C28H31N5O2S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98148294
• Molecular Formula: C28H31N5O2S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.19
• IUPAC Name: (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C28H31N5O2S2/c1-4-20(3)33-27(35)23(37-28(33)36)17-22-25(29-24-19(2)9-8-12-32(24)26(22)34)31-15-13-30(14-16-31)18-21-10-6-5-7-11-21/h5-12,17,20H,4,13-16,18H2,1-3H3/b23-17+/t20-/m0/s1
• InChIKey: MHGNPHYTXKDBQN-UZXYXVAJSA-N
• XLogP: 4.32
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98148294) is (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is MHGNPHYTXKDBQN-UZXYXVAJSA-N. The full InChI is InChI=1S/C28H31N5O2S2/c1-4-20(3)33-27(35)23(37-28(33)36)17-22-25(29-24-19(2)9-8-12-32(24)26(22)34)31-15-13-30(14-16-31)18-21-10-6-5-7-11-21/h5-12,17,20H,4,13-16,18H2,1-3H3/b23-17+/t20-/m0/s1.

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

(5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 533.72 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98148294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).