3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C26H24FN5O4S2 — CID 6169072

About 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6169072) has the molecular formula C26H24FN5O4S2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 6169072
• Molecular Formula: C26H24FN5O4S2
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.13
• IUPAC Name: 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1
• InChI: InChI=1S/C26H24FN5O4S2/c1-16-2-7-21-28-23(30-12-10-29(11-13-30)18-5-3-17(27)4-6-18)19(24(35)32(21)15-16)14-20-25(36)31(26(37)38-20)9-8-22(33)34/h2-7,14-15H,8-13H2,1H3,(H,33,34)/b20-14-
• InChIKey: FWMKTKSBQNBCJO-ZHZULCJRSA-N
• XLogP: 3.14
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.14
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 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6169072) is 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1.

What is the InChIKey of 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is FWMKTKSBQNBCJO-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H24FN5O4S2/c1-16-2-7-21-28-23(30-12-10-29(11-13-30)18-5-3-17(27)4-6-18)19(24(35)32(21)15-16)14-20-25(36)31(26(37)38-20)9-8-22(33)34/h2-7,14-15H,8-13H2,1H3,(H,33,34)/b20-14-.

What are the key properties of 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 553.64 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6169072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).