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

C26H27FN4O4S2 — CID 18831175

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

6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 18831175) has the molecular formula C26H27FN4O4S2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 18831175
• Molecular Formula: C26H27FN4O4S2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.15
• IUPAC Name: 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H27FN4O4S2/c1-3-30-23(29-15-17-8-10-18(27)11-9-17)19(16(2)20(14-28)24(30)34)13-21-25(35)31(26(36)37-21)12-6-4-5-7-22(32)33/h8-11,13,29H,3-7,12,15H2,1-2H3,(H,32,33)/b21-13+
• InChIKey: JONRTSHKBPVHNL-FYJGNVAPSA-N
• XLogP: 4.65
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 18831175) is 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is JONRTSHKBPVHNL-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H27FN4O4S2/c1-3-30-23(29-15-17-8-10-18(27)11-9-17)19(16(2)20(14-28)24(30)34)13-21-25(35)31(26(36)37-21)12-6-4-5-7-22(32)33/h8-11,13,29H,3-7,12,15H2,1-2H3,(H,32,33)/b21-13+.

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

6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 542.66 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[5-cyano-1-ethyl-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 18831175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).