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

C36H47N5O4S2 — CID 6316727

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

11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 6316727) has the molecular formula C36H47N5O4S2 and a molecular weight of 677.94 g/mol. Its IUPAC name is 11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 6316727
• Molecular Formula: C36H47N5O4S2
• Molecular Weight: 677.94 g/mol
• Exact Mass: 677.31
• IUPAC Name: 11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C36H47N5O4S2/c1-3-18-40-33(39-22-20-38(21-23-39)26-28-15-11-10-12-16-28)29(27(2)30(25-37)34(40)44)24-31-35(45)41(36(46)47-31)19-14-9-7-5-4-6-8-13-17-32(42)43/h10-12,15-16,24H,3-9,13-14,17-23,26H2,1-2H3,(H,42,43)/b31-24-
• InChIKey: FOTYOWYZKRDMES-QLTSDVKISA-N
• XLogP: 6.56
• 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	6.56
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-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 6316727) is 11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCn1c(N2CCN(Cc3ccccc3)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-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is FOTYOWYZKRDMES-QLTSDVKISA-N. The full InChI is InChI=1S/C36H47N5O4S2/c1-3-18-40-33(39-22-20-38(21-23-39)26-28-15-11-10-12-16-28)29(27(2)30(25-37)34(40)44)24-31-35(45)41(36(46)47-31)19-14-9-7-5-4-6-8-13-17-32(42)43/h10-12,15-16,24H,3-9,13-14,17-23,26H2,1-2H3,(H,42,43)/b31-24-.

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

11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-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 6.56, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 6316727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).