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

C25H33N5O4S2 — CID 23430347

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

4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 23430347) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 23430347
• Molecular Formula: C25H33N5O4S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.20
• IUPAC Name: 4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H33N5O4S2/c1-4-6-9-29-22(28-13-11-27(5-2)12-14-28)18(17(3)19(16-26)23(29)33)15-20-24(34)30(25(35)36-20)10-7-8-21(31)32/h15H,4-14H2,1-3H3,(H,31,32)/b20-15+
• InChIKey: URPBXSXKEYBMMS-HMMYKYKNSA-N
• XLogP: 3.04
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	3.04
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-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 23430347) is 4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is URPBXSXKEYBMMS-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-4-6-9-29-22(28-13-11-27(5-2)12-14-28)18(17(3)19(16-26)23(29)33)15-20-24(34)30(25(35)36-20)10-7-8-21(31)32/h15H,4-14H2,1-3H3,(H,31,32)/b20-15+.

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

4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 531.70 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 23430347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).