2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

C25H22N2O5S2 — CID 24775728

About 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (PubChem CID 24775728) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• PubChem CID: 24775728
• Molecular Formula: C25H22N2O5S2
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.10
• IUPAC Name: 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• SMILES: CC(C)(C)c1ccc(O)c(-c2ccc(/C=C3/SC(=S)N(Nc4ccccc4C(=O)O)C3=O)o2)c1
• InChI: InChI=1S/C25H22N2O5S2/c1-25(2,3)14-8-10-19(28)17(12-14)20-11-9-15(32-20)13-21-22(29)27(24(33)34-21)26-18-7-5-4-6-16(18)23(30)31/h4-13,26,28H,1-3H3,(H,30,31)/b21-13+
• InChIKey: GPEALFVWGNRJID-FYJGNVAPSA-N
• XLogP: 5.88
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The IUPAC name of 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (CID 24775728) is 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The canonical SMILES for 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is CC(C)(C)c1ccc(O)c(-c2ccc(/C=C3/SC(=S)N(Nc4ccccc4C(=O)O)C3=O)o2)c1.

What is the InChIKey of 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The InChIKey is GPEALFVWGNRJID-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-25(2,3)14-8-10-19(28)17(12-14)20-11-9-15(32-20)13-21-22(29)27(24(33)34-21)26-18-7-5-4-6-16(18)23(30)31/h4-13,26,28H,1-3H3,(H,30,31)/b21-13+.

What are the key properties of 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid has a molecular weight of 494.59 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[5-(5-tert-butyl-2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 24775728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).