2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

C24H24N2O4S2 — CID 4758961

About 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (PubChem CID 4758961) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• PubChem CID: 4758961
• Molecular Formula: C24H24N2O4S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.12
• IUPAC Name: 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
• SMILES: Cc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
• InChI: InChI=1S/C24H24N2O4S2/c1-16-10-12-17(13-11-16)15-20-22(28)26(24(31)32-20)14-6-2-3-9-21(27)25-19-8-5-4-7-18(19)23(29)30/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,27)(H,29,30)
• InChIKey: ZAUNCUNKRGWAGA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The IUPAC name of 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid (CID 4758961) is 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid.

What is the SMILES notation for 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The canonical SMILES for 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is Cc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1.

What is the InChIKey of 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

The InChIKey is ZAUNCUNKRGWAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-16-10-12-17(13-11-16)15-20-22(28)26(24(31)32-20)14-6-2-3-9-21(27)25-19-8-5-4-7-18(19)23(29)30/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,27)(H,29,30).

What are the key properties of 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid?

2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid has a molecular weight of 468.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is sourced from PubChem (CID 4758961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).