11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid

C27H36N2O4S2 — CID 6388479

About 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid

11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid (PubChem CID 6388479) has the molecular formula C27H36N2O4S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid
• PubChem CID: 6388479
• Molecular Formula: C27H36N2O4S2
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.21
• IUPAC Name: 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid
• SMILES: CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)NCCCCCCCCCCC(=O)O)C1=O
• InChI: InChI=1S/C27H36N2O4S2/c1-21(19-22-13-9-8-10-14-22)20-23-26(33)29(27(34)35-23)18-16-24(30)28-17-12-7-5-3-2-4-6-11-15-25(31)32/h8-10,13-14,19-20H,2-7,11-12,15-18H2,1H3,(H,28,30)(H,31,32)/b21-19+,23-20+
• InChIKey: MHKHYTSJFZDQOY-HHVUFVLYSA-N
• XLogP: 5.94
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid?

The IUPAC name of 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid (CID 6388479) is 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid.

What is the SMILES notation for 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid?

The canonical SMILES for 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid is CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)NCCCCCCCCCCC(=O)O)C1=O.

What is the InChIKey of 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid?

The InChIKey is MHKHYTSJFZDQOY-HHVUFVLYSA-N. The full InChI is InChI=1S/C27H36N2O4S2/c1-21(19-22-13-9-8-10-14-22)20-23-26(33)29(27(34)35-23)18-16-24(30)28-17-12-7-5-3-2-4-6-11-15-25(31)32/h8-10,13-14,19-20H,2-7,11-12,15-18H2,1H3,(H,28,30)(H,31,32)/b21-19+,23-20+.

What are the key properties of 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid?

11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid has a molecular weight of 516.73 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid is sourced from PubChem (CID 6388479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).