2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

C22H16N2O5S2 — CID 91097338

About 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (PubChem CID 91097338) has the molecular formula C22H16N2O5S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• PubChem CID: 91097338
• Molecular Formula: C22H16N2O5S2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.05
• IUPAC Name: 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• SMILES: O=C(O)c1ccccc1NN1C(=O)C(=Cc2ccc(-c3cccc(CO)c3)o2)SC1=S
• InChI: InChI=1S/C22H16N2O5S2/c25-12-13-4-3-5-14(10-13)18-9-8-15(29-18)11-19-20(26)24(22(30)31-19)23-17-7-2-1-6-16(17)21(27)28/h1-11,23,25H,12H2,(H,27,28)
• InChIKey: BZGGVOJZWPKZHB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	4.37
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-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The IUPAC name of 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (CID 91097338) is 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

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

The canonical SMILES for 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is O=C(O)c1ccccc1NN1C(=O)C(=Cc2ccc(-c3cccc(CO)c3)o2)SC1=S.

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

The InChIKey is BZGGVOJZWPKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S2/c25-12-13-4-3-5-14(10-13)18-9-8-15(29-18)11-19-20(26)24(22(30)31-19)23-17-7-2-1-6-16(17)21(27)28/h1-11,23,25H,12H2,(H,27,28).

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

2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 91097338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).