4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C26H21BrN2O5S — CID 4766109

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

4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4766109) has the molecular formula C26H21BrN2O5S and a molecular weight of 553.43 g/mol. Its IUPAC name is 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4766109
• Molecular Formula: C26H21BrN2O5S
• Molecular Weight: 553.43 g/mol
• Exact Mass: 552.04
• IUPAC Name: 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: COc1cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H21BrN2O5S/c1-29-24(30)22(35-26(29)28-19-10-8-18(9-11-19)25(31)32)14-17-12-20(27)23(21(13-17)33-2)34-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,31,32)/b22-14?,28-26+
• InChIKey: BGICJNPAEGSZJT-CVMWGRPJSA-N
• XLogP: 5.97
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	5.97
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 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4766109) is 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is BGICJNPAEGSZJT-CVMWGRPJSA-N. The full InChI is InChI=1S/C26H21BrN2O5S/c1-29-24(30)22(35-26(29)28-19-10-8-18(9-11-19)25(31)32)14-17-12-20(27)23(21(13-17)33-2)34-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,31,32)/b22-14?,28-26+.

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

4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 553.43 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4766109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).