3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H23BrN2O5S — CID 4766460

About 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4766460) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4766460
• Molecular Formula: C23H23BrN2O5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.05
• IUPAC Name: 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(OCC)c(C=C2S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1Br
• InChI: InChI=1S/C23H23BrN2O5S/c1-4-26-21(27)20(32-23(26)25-16-9-7-8-14(10-16)22(28)29)12-15-11-17(24)19(31-6-3)13-18(15)30-5-2/h7-13H,4-6H2,1-3H3,(H,28,29)/b20-12?,25-23-
• InChIKey: GYXMMLNJMAWSCK-OCIWONHHSA-N
• XLogP: 5.57
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4766460) is 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(OCC)c(C=C2S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1Br.

What is the InChIKey of 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is GYXMMLNJMAWSCK-OCIWONHHSA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-4-26-21(27)20(32-23(26)25-16-9-7-8-14(10-16)22(28)29)12-15-11-17(24)19(31-6-3)13-18(15)30-5-2/h7-13H,4-6H2,1-3H3,(H,28,29)/b20-12?,25-23-.

What are the key properties of 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 519.42 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4766460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).