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

C20H16N2O6S2 — CID 6226939

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

5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 6226939) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• PubChem CID: 6226939
• Molecular Formula: C20H16N2O6S2
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.04
• IUPAC Name: 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• SMILES: COc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3C(=O)O)C2=O)c1
• InChI: InChI=1S/C20H16N2O6S2/c1-28-13-4-2-3-11(7-13)8-16-18(25)22(20(29)30-16)10-17(24)21-15-6-5-12(23)9-14(15)19(26)27/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-
• InChIKey: YRFIYHRWZGMVNG-PXNMLYILSA-N
• XLogP: 2.94
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	2.94
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 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?

The IUPAC name of 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 6226939) is 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is COc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3C(=O)O)C2=O)c1.

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

The InChIKey is YRFIYHRWZGMVNG-PXNMLYILSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c1-28-13-4-2-3-11(7-13)8-16-18(25)22(20(29)30-16)10-17(24)21-15-6-5-12(23)9-14(15)19(26)27/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-.

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

5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 6226939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).