2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C18H14N2O5S3 — CID 4896548

About 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 4896548) has the molecular formula C18H14N2O5S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 4896548
• Molecular Formula: C18H14N2O5S3
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.01
• IUPAC Name: 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)C(=Cc2cccs2)SC1=S
• InChI: InChI=1S/C18H14N2O5S3/c1-9(15(22)19-10-4-5-13(21)12(7-10)17(24)25)20-16(23)14(28-18(20)26)8-11-3-2-6-27-11/h2-9,21H,1H3,(H,19,22)(H,24,25)
• InChIKey: CGHQUUJPXUWEJW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	3.38
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': 'hydroquinone', '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-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 4896548) is 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)C(=Cc2cccs2)SC1=S.

What is the InChIKey of 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The InChIKey is CGHQUUJPXUWEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S3/c1-9(15(22)19-10-4-5-13(21)12(7-10)17(24)25)20-16(23)14(28-18(20)26)8-11-3-2-6-27-11/h2-9,21H,1H3,(H,19,22)(H,24,25).

What are the key properties of 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 434.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 4896548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).