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

C25H25FN4O4S2 — CID 18831970

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

3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 18831970) has the molecular formula C25H25FN4O4S2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 18831970
• Molecular Formula: C25H25FN4O4S2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.13
• IUPAC Name: 3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H25FN4O4S2/c1-3-4-10-29-22(28-14-16-5-7-17(26)8-6-16)18(15(2)19(13-27)23(29)33)12-20-24(34)30(25(35)36-20)11-9-21(31)32/h5-8,12,28H,3-4,9-11,14H2,1-2H3,(H,31,32)/b20-12+
• InChIKey: OOYOUHZHNFBNQF-UDWIEESQSA-N
• XLogP: 4.26
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.26
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 18831970) is 3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-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-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is OOYOUHZHNFBNQF-UDWIEESQSA-N. The full InChI is InChI=1S/C25H25FN4O4S2/c1-3-4-10-29-22(28-14-16-5-7-17(26)8-6-16)18(15(2)19(13-27)23(29)33)12-20-24(34)30(25(35)36-20)11-9-21(31)32/h5-8,12,28H,3-4,9-11,14H2,1-2H3,(H,31,32)/b20-12+.

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

3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 528.63 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[1-butyl-5-cyano-2-[(4-fluorophenyl)methylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 18831970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).