4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C15H15NO7S3 — CID 72654627

About 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654627) has the molecular formula C15H15NO7S3 and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72654627
• Molecular Formula: C15H15NO7S3
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.00
• IUPAC Name: 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: COc1ccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)cc1S(=O)(=O)O
• InChI: InChI=1S/C15H15NO7S3/c1-23-10-5-4-9(8-12(10)26(20,21)22)7-11-14(19)16(15(24)25-11)6-2-3-13(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)(H,20,21,22)
• InChIKey: KISIPQBNBNTNBE-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654627) is 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is COc1ccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)cc1S(=O)(=O)O.

What is the InChIKey of 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is KISIPQBNBNTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7S3/c1-23-10-5-4-9(8-12(10)26(20,21)22)7-11-14(19)16(15(24)25-11)6-2-3-13(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)(H,20,21,22).

What are the key properties of 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 417.49 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).