2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C26H21N3O6S2 — CID 136651939

About 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 136651939) has the molecular formula C26H21N3O6S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• PubChem CID: 136651939
• Molecular Formula: C26H21N3O6S2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.09
• IUPAC Name: 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• SMILES: Cc1cc(-c2cccc(C=C3SC(=S)N(CC(=O)Nc4ccc(C(=O)O)c(O)c4)C3=O)n2)cc(C)c1O
• InChI: InChI=1S/C26H21N3O6S2/c1-13-8-15(9-14(2)23(13)32)19-5-3-4-16(27-19)11-21-24(33)29(26(36)37-21)12-22(31)28-17-6-7-18(25(34)35)20(30)10-17/h3-11,30,32H,12H2,1-2H3,(H,28,31)(H,34,35)
• InChIKey: UTMUBOLRWZABQD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 140.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 136651939) is 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is Cc1cc(-c2cccc(C=C3SC(=S)N(CC(=O)Nc4ccc(C(=O)O)c(O)c4)C3=O)n2)cc(C)c1O.

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

The InChIKey is UTMUBOLRWZABQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S2/c1-13-8-15(9-14(2)23(13)32)19-5-3-4-16(27-19)11-21-24(33)29(26(36)37-21)12-22(31)28-17-6-7-18(25(34)35)20(30)10-17/h3-11,30,32H,12H2,1-2H3,(H,28,31)(H,34,35).

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

2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 535.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 136651939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).