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

C37H49N5O4S2 — CID 5266658

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

11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 5266658) has the molecular formula C37H49N5O4S2 and a molecular weight of 691.96 g/mol. Its IUPAC name is 11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 5266658
• Molecular Formula: C37H49N5O4S2
• Molecular Weight: 691.96 g/mol
• Exact Mass: 691.32
• IUPAC Name: 11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C37H49N5O4S2/c1-3-4-19-41-34(40-23-21-39(22-24-40)27-29-16-12-11-13-17-29)30(28(2)31(26-38)35(41)45)25-32-36(46)42(37(47)48-32)20-15-10-8-6-5-7-9-14-18-33(43)44/h11-13,16-17,25H,3-10,14-15,18-24,27H2,1-2H3,(H,43,44)
• InChIKey: IWQXTMIFNQXQHG-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.96
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-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 5266658) is 11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is IWQXTMIFNQXQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4S2/c1-3-4-19-41-34(40-23-21-39(22-24-40)27-29-16-12-11-13-17-29)30(28(2)31(26-38)35(41)45)25-32-36(46)42(37(47)48-32)20-15-10-8-6-5-7-9-14-18-33(43)44/h11-13,16-17,25H,3-10,14-15,18-24,27H2,1-2H3,(H,43,44).

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

11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 691.96 g/mol, XLogP of 6.95, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 5266658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).