2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C22H19BrN2O5S2 — CID 4526574

About 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 4526574) has the molecular formula C22H19BrN2O5S2 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 4526574
• Molecular Formula: C22H19BrN2O5S2
• Molecular Weight: 535.44 g/mol
• Exact Mass: 533.99
• IUPAC Name: 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1cc(Br)c(NC(=O)COc2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2)cc1C
• InChI: InChI=1S/C22H19BrN2O5S2/c1-12-7-16(23)17(8-13(12)2)24-19(26)11-30-15-5-3-14(4-6-15)9-18-21(29)25(10-20(27)28)22(31)32-18/h3-9H,10-11H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: APULTUGUIGNVJE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 4526574) is 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1cc(Br)c(NC(=O)COc2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2)cc1C.

What is the InChIKey of 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is APULTUGUIGNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O5S2/c1-12-7-16(23)17(8-13(12)2)24-19(26)11-30-15-5-3-14(4-6-15)9-18-21(29)25(10-20(27)28)22(31)32-18/h3-9H,10-11H2,1-2H3,(H,24,26)(H,27,28).

What are the key properties of 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 535.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 4526574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).