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

C23H23BrN2O4S — CID 126063271

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

4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126063271) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126063271
• Molecular Formula: C23H23BrN2O4S
• Molecular Weight: 503.42 g/mol
• Exact Mass: 502.06
• IUPAC Name: 4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1Br
• InChI: InChI=1S/C23H23BrN2O4S/c1-3-5-12-30-19-11-6-15(13-18(19)24)14-20-21(27)26(4-2)23(31-20)25-17-9-7-16(8-10-17)22(28)29/h6-11,13-14H,3-5,12H2,1-2H3,(H,28,29)/b20-14+,25-23-
• InChIKey: OZACNLKVKOGQID-SQJAOTTLSA-N
• XLogP: 5.95
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126063271) is 4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1Br.

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

The InChIKey is OZACNLKVKOGQID-SQJAOTTLSA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c1-3-5-12-30-19-11-6-15(13-18(19)24)14-20-21(27)26(4-2)23(31-20)25-17-9-7-16(8-10-17)22(28)29/h6-11,13-14H,3-5,12H2,1-2H3,(H,28,29)/b20-14+,25-23-.

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

4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 503.42 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126063271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).