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

C32H49NO5S2 — CID 4762148

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

11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 4762148) has the molecular formula C32H49NO5S2 and a molecular weight of 591.88 g/mol. Its IUPAC name is 11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 4762148
• Molecular Formula: C32H49NO5S2
• Molecular Weight: 591.88 g/mol
• Exact Mass: 591.31
• IUPAC Name: 11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCCCCCC(C)Oc1ccc(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1OCC
• InChI: InChI=1S/C32H49NO5S2/c1-4-6-7-12-15-18-25(3)38-27-21-20-26(23-28(27)37-5-2)24-29-31(36)33(32(39)40-29)22-17-14-11-9-8-10-13-16-19-30(34)35/h20-21,23-25H,4-19,22H2,1-3H3,(H,34,35)
• InChIKey: KORSKBMCGIDPNK-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.88
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 4762148) is 11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCCCCCC(C)Oc1ccc(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1OCC.

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

The InChIKey is KORSKBMCGIDPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO5S2/c1-4-6-7-12-15-18-25(3)38-27-21-20-26(23-28(27)37-5-2)24-29-31(36)33(32(39)40-29)22-17-14-11-9-8-10-13-16-19-30(34)35/h20-21,23-25H,4-19,22H2,1-3H3,(H,34,35).

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

11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 591.88 g/mol, XLogP of 9.01, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 4762148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).