3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C26H21N3O3S — CID 135618853

About 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135618853) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
• PubChem CID: 135618853
• Molecular Formula: C26H21N3O3S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.13
• IUPAC Name: 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
• SMILES: Cc1ccc(C)c(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2cccc(O)c2O)c1
• InChI: InChI=1S/C26H21N3O3S/c1-16-10-11-17(2)20(12-16)28-26-29(27-14-19-7-5-8-22(30)25(19)31)21(15-33-26)24-13-18-6-3-4-9-23(18)32-24/h3-15,30-31H,1-2H3/b27-14?,28-26-
• InChIKey: HFZHFEMVPVXBLE-UKFFKAJFSA-N
• XLogP: 6.11
• TPSA: 83.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

The IUPAC name of 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135618853) is 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

What is the SMILES notation for 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

The canonical SMILES for 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is Cc1ccc(C)c(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2cccc(O)c2O)c1.

What is the InChIKey of 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

The InChIKey is HFZHFEMVPVXBLE-UKFFKAJFSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-16-10-11-17(2)20(12-16)28-26-29(27-14-19-7-5-8-22(30)25(19)31)21(15-33-26)24-13-18-6-3-4-9-23(18)32-24/h3-15,30-31H,1-2H3/b27-14?,28-26-.

What are the key properties of 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 455.54 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135618853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).