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

C24H15F2N3O2S — CID 135554074

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

2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135554074) has the molecular formula C24H15F2N3O2S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol
• PubChem CID: 135554074
• Molecular Formula: C24H15F2N3O2S
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.09
• IUPAC Name: 2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol
• SMILES: Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)cs/c1=N\c1ccc(F)cc1F
• InChI: InChI=1S/C24H15F2N3O2S/c25-17-9-10-19(18(26)12-17)28-24-29(27-13-16-6-1-3-7-21(16)30)20(14-32-24)23-11-15-5-2-4-8-22(15)31-23/h1-14,30H/b27-13?,28-24-
• InChIKey: QDZGKGRETBNBIK-CIOVLDNHSA-N
• XLogP: 6.06
• TPSA: 63.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	6.06
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-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol?

The IUPAC name of 2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135554074) is 2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol.

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

The canonical SMILES for 2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol is Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)cs/c1=N\c1ccc(F)cc1F.

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

The InChIKey is QDZGKGRETBNBIK-CIOVLDNHSA-N. The full InChI is InChI=1S/C24H15F2N3O2S/c25-17-9-10-19(18(26)12-17)28-24-29(27-13-16-6-1-3-7-21(16)30)20(14-32-24)23-11-15-5-2-4-8-22(15)31-23/h1-14,30H/b27-13?,28-24-.

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

2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 447.47 g/mol, XLogP of 6.06, 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-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135554074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).