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

C35H44N4O4S2 — CID 6315247

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

11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 6315247) has the molecular formula C35H44N4O4S2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 6315247
• Molecular Formula: C35H44N4O4S2
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.28
• IUPAC Name: 11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: Cc1c(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C35H44N4O4S2/c1-25-28(23-30-34(43)39(35(44)45-30)19-13-8-6-4-3-5-7-12-16-31(40)41)32(37(2)33(42)29(25)24-36)38-20-17-27(18-21-38)22-26-14-10-9-11-15-26/h9-11,14-15,23,27H,3-8,12-13,16-22H2,1-2H3,(H,40,41)/b30-23-
• InChIKey: DAQVSKIGFBLUMM-WMMMYUQOSA-N
• XLogP: 6.82
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 6315247) is 11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-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-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is Cc1c(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N.

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

The InChIKey is DAQVSKIGFBLUMM-WMMMYUQOSA-N. The full InChI is InChI=1S/C35H44N4O4S2/c1-25-28(23-30-34(43)39(35(44)45-30)19-13-8-6-4-3-5-7-12-16-31(40)41)32(37(2)33(42)29(25)24-36)38-20-17-27(18-21-38)22-26-14-10-9-11-15-26/h9-11,14-15,23,27H,3-8,12-13,16-22H2,1-2H3,(H,40,41)/b30-23-.

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

11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 648.89 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 6315247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).