2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C24H17N3O2S — CID 135709426

About 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol

2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135709426) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
• PubChem CID: 135709426
• Molecular Formula: C24H17N3O2S
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.10
• IUPAC Name: 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
• SMILES: Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)cs/c1=N\c1ccccc1
• InChI: InChI=1S/C24H17N3O2S/c28-21-12-6-4-9-18(21)15-25-27-20(23-14-17-8-5-7-13-22(17)29-23)16-30-24(27)26-19-10-2-1-3-11-19/h1-16,28H/b25-15?,26-24-
• InChIKey: FMHXZPHCGZEOCR-JNUKYECWSA-N
• XLogP: 5.78
• TPSA: 63.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

The IUPAC name of 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135709426) is 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

What is the SMILES notation for 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

The canonical SMILES for 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol is Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)cs/c1=N\c1ccccc1.

What is the InChIKey of 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

The InChIKey is FMHXZPHCGZEOCR-JNUKYECWSA-N. The full InChI is InChI=1S/C24H17N3O2S/c28-21-12-6-4-9-18(21)15-25-27-20(23-14-17-8-5-7-13-22(17)29-23)16-30-24(27)26-19-10-2-1-3-11-19/h1-16,28H/b25-15?,26-24-.

What are the key properties of 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 411.49 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135709426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).