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

C22H29NO4S2 — CID 4514375

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

11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 4514375) has the molecular formula C22H29NO4S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 4514375
• Molecular Formula: C22H29NO4S2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.15
• IUPAC Name: 11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: COc1cccc(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c1
• InChI: InChI=1S/C22H29NO4S2/c1-27-18-12-10-11-17(15-18)16-19-21(26)23(22(28)29-19)14-9-7-5-3-2-4-6-8-13-20(24)25/h10-12,15-16H,2-9,13-14H2,1H3,(H,24,25)
• InChIKey: CMRCATYMPLGTLG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 4514375) is 11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is COc1cccc(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c1.

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

The InChIKey is CMRCATYMPLGTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S2/c1-27-18-12-10-11-17(15-18)16-19-21(26)23(22(28)29-19)14-9-7-5-3-2-4-6-8-13-20(24)25/h10-12,15-16H,2-9,13-14H2,1H3,(H,24,25).

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

11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 435.61 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 4514375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).