3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C26H26FN5O4S2 — CID 5265159

About 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 5265159) has the molecular formula C26H26FN5O4S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 5265159
• Molecular Formula: C26H26FN5O4S2
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.14
• IUPAC Name: 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H26FN5O4S2/c1-3-31-23(30-12-10-29(11-13-30)20-7-5-4-6-19(20)27)17(16(2)18(15-28)24(31)35)14-21-25(36)32(26(37)38-21)9-8-22(33)34/h4-7,14H,3,8-13H2,1-2H3,(H,33,34)
• InChIKey: PIBLXDBWTIJOKV-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.19
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-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 5265159) is 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is PIBLXDBWTIJOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S2/c1-3-31-23(30-12-10-29(11-13-30)20-7-5-4-6-19(20)27)17(16(2)18(15-28)24(31)35)14-21-25(36)32(26(37)38-21)9-8-22(33)34/h4-7,14H,3,8-13H2,1-2H3,(H,33,34).

What are the key properties of 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 555.66 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 5265159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).