11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C36H47N5O4S2 — CID 6317973

About 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 6317973) has the molecular formula C36H47N5O4S2 and a molecular weight of 677.94 g/mol. Its IUPAC name is 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 6317973
• Molecular Formula: C36H47N5O4S2
• Molecular Weight: 677.94 g/mol
• Exact Mass: 677.31
• IUPAC Name: 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C36H47N5O4S2/c1-3-4-19-40-33(39-23-21-38(22-24-39)28-16-12-11-13-17-28)29(27(2)30(26-37)34(40)44)25-31-35(45)41(36(46)47-31)20-15-10-8-6-5-7-9-14-18-32(42)43/h11-13,16-17,25H,3-10,14-15,18-24H2,1-2H3,(H,42,43)/b31-25-
• InChIKey: NIUXWLCXKVIORD-GDWJVWIDSA-N
• XLogP: 6.95
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.94
LogP ≤ 5	6.95
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': '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 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 6317973) is 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is NIUXWLCXKVIORD-GDWJVWIDSA-N. The full InChI is InChI=1S/C36H47N5O4S2/c1-3-4-19-40-33(39-23-21-38(22-24-39)28-16-12-11-13-17-28)29(27(2)30(26-37)34(40)44)25-31-35(45)41(36(46)47-31)20-15-10-8-6-5-7-9-14-18-32(42)43/h11-13,16-17,25H,3-10,14-15,18-24H2,1-2H3,(H,42,43)/b31-25-.

What are the key properties of 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 677.94 g/mol, XLogP of 6.95, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 6317973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).