6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C22H22N2O5S2 — CID 136654306

About 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 136654306) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 136654306
• Molecular Formula: C22H22N2O5S2
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.10
• IUPAC Name: 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: COc1cc(-c2cccc(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)n2)ccc1O
• InChI: InChI=1S/C22H22N2O5S2/c1-29-18-12-14(9-10-17(18)25)16-7-5-6-15(23-16)13-19-21(28)24(22(30)31-19)11-4-2-3-8-20(26)27/h5-7,9-10,12-13,25H,2-4,8,11H2,1H3,(H,26,27)
• InChIKey: ZRVABAGNWFALBJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 136654306) is 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is COc1cc(-c2cccc(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)n2)ccc1O.

What is the InChIKey of 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is ZRVABAGNWFALBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-29-18-12-14(9-10-17(18)25)16-7-5-6-15(23-16)13-19-21(28)24(22(30)31-19)11-4-2-3-8-20(26)27/h5-7,9-10,12-13,25H,2-4,8,11H2,1H3,(H,26,27).

What are the key properties of 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 136654306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).