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

C27H26FN5O4S2 — CID 4630720

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

4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 4630720) has the molecular formula C27H26FN5O4S2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 4630720
• Molecular Formula: C27H26FN5O4S2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.14
• IUPAC Name: 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(N3CCN(c4ccccc4F)CC3)nc12
• InChI: InChI=1S/C27H26FN5O4S2/c1-17-6-4-10-32-23(17)29-24(31-14-12-30(13-15-31)20-8-3-2-7-19(20)28)18(25(32)36)16-21-26(37)33(27(38)39-21)11-5-9-22(34)35/h2-4,6-8,10,16H,5,9,11-15H2,1H3,(H,34,35)
• InChIKey: UMWWLDFHPRYDCG-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 4630720) is 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1cccn2c(=O)c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(N3CCN(c4ccccc4F)CC3)nc12.

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

The InChIKey is UMWWLDFHPRYDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S2/c1-17-6-4-10-32-23(17)29-24(31-14-12-30(13-15-31)20-8-3-2-7-19(20)28)18(25(32)36)16-21-26(37)33(27(38)39-21)11-5-9-22(34)35/h2-4,6-8,10,16H,5,9,11-15H2,1H3,(H,34,35).

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

4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 567.67 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 4630720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).