5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

C30H34FN5O2S2 — CID 4635724

About 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4635724) has the molecular formula C30H34FN5O2S2 and a molecular weight of 579.77 g/mol. Its IUPAC name is 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4635724
• Molecular Formula: C30H34FN5O2S2
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.21
• IUPAC Name: 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)C(=Cc2c(N3CCN(c4ccccc4F)CC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C30H34FN5O2S2/c1-3-4-5-6-9-14-36-29(38)25(40-30(36)39)20-22-27(32-26-21(2)11-10-15-35(26)28(22)37)34-18-16-33(17-19-34)24-13-8-7-12-23(24)31/h7-8,10-13,15,20H,3-6,9,14,16-19H2,1-2H3
• InChIKey: UHNCSYXUVBYYSW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	5.64
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': 'Aliphatic_long_chain', '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 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4635724) is 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)C(=Cc2c(N3CCN(c4ccccc4F)CC3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UHNCSYXUVBYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2S2/c1-3-4-5-6-9-14-36-29(38)25(40-30(36)39)20-22-27(32-26-21(2)11-10-15-35(26)28(22)37)34-18-16-33(17-19-34)24-13-8-7-12-23(24)31/h7-8,10-13,15,20H,3-6,9,14,16-19H2,1-2H3.

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

5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 579.77 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4635724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).