11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C22H35N3O5S2 — CID 71965372

About 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 71965372) has the molecular formula C22H35N3O5S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 71965372
• Molecular Formula: C22H35N3O5S2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.20
• IUPAC Name: 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCOC(=O)N1CCN(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)CC1
• InChI: InChI=1S/C22H35N3O5S2/c1-2-30-21(29)24-15-13-23(14-16-24)17-18-20(28)25(22(31)32-18)12-10-8-6-4-3-5-7-9-11-19(26)27/h17H,2-16H2,1H3,(H,26,27)
• InChIKey: IQPUSDYVKIJKGW-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 71965372) is 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCOC(=O)N1CCN(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)CC1.

What is the InChIKey of 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is IQPUSDYVKIJKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S2/c1-2-30-21(29)24-15-13-23(14-16-24)17-18-20(28)25(22(31)32-18)12-10-8-6-4-3-5-7-9-11-19(26)27/h17H,2-16H2,1H3,(H,26,27).

What are the key properties of 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 485.67 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[(4-ethoxycarbonylpiperazin-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 71965372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).