3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C23H21BrN2O5S2 — CID 126260129

About 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126260129) has the molecular formula C23H21BrN2O5S2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 126260129
• Molecular Formula: C23H21BrN2O5S2
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.01
• IUPAC Name: 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1cc(Br)cc(C)c1NC(=O)COc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1
• InChI: InChI=1S/C23H21BrN2O5S2/c1-13-8-16(24)9-14(2)21(13)25-19(27)12-31-17-5-3-4-15(10-17)11-18-22(30)26(23(32)33-18)7-6-20(28)29/h3-5,8-11H,6-7,12H2,1-2H3,(H,25,27)(H,28,29)/b18-11-
• InChIKey: HENCEBCZAGJQGG-WQRHYEAKSA-N
• XLogP: 4.76
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	4.76
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 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 126260129) is 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1cc(Br)cc(C)c1NC(=O)COc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1.

What is the InChIKey of 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is HENCEBCZAGJQGG-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H21BrN2O5S2/c1-13-8-16(24)9-14(2)21(13)25-19(27)12-31-17-5-3-4-15(10-17)11-18-22(30)26(23(32)33-18)7-6-20(28)29/h3-5,8-11H,6-7,12H2,1-2H3,(H,25,27)(H,28,29)/b18-11-.

What are the key properties of 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 549.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126260129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).