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

C27H23BrN2O5S — CID 4765773

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

3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4765773) has the molecular formula C27H23BrN2O5S and a molecular weight of 567.46 g/mol. Its IUPAC name is 3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4765773
• Molecular Formula: C27H23BrN2O5S
• Molecular Weight: 567.46 g/mol
• Exact Mass: 566.05
• IUPAC Name: 3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(C=C2S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C27H23BrN2O5S/c1-3-34-22-13-18(12-21(28)24(22)35-16-17-8-5-4-6-9-17)14-23-25(31)30(2)27(36-23)29-20-11-7-10-19(15-20)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)/b23-14?,29-27+
• InChIKey: XVRBCCXUHQMBOM-IMVMOLPASA-N
• XLogP: 6.36
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.46
LogP ≤ 5	6.36
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-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4765773) is 3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(C=C2S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is XVRBCCXUHQMBOM-IMVMOLPASA-N. The full InChI is InChI=1S/C27H23BrN2O5S/c1-3-34-22-13-18(12-21(28)24(22)35-16-17-8-5-4-6-9-17)14-23-25(31)30(2)27(36-23)29-20-11-7-10-19(15-20)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)/b23-14?,29-27+.

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

3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 567.46 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4765773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).