4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol

C21H19BrN2O3S — CID 163817113

About 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol

4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol (PubChem CID 163817113) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol
• PubChem CID: 163817113
• Molecular Formula: C21H19BrN2O3S
• Molecular Weight: 459.37 g/mol
• Exact Mass: 458.03
• IUPAC Name: 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol
• SMILES: COc1cc(-c2csc(N=Cc3cc(Br)ccc3O)n2)cc2c1OC(C)(C)C2
• InChI: InChI=1S/C21H19BrN2O3S/c1-21(2)9-13-6-12(8-18(26-3)19(13)27-21)16-11-28-20(24-16)23-10-14-7-15(22)4-5-17(14)25/h4-8,10-11,25H,9H2,1-3H3
• InChIKey: NSHJRZRFSNRBKQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.37
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol?

The IUPAC name of 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol (CID 163817113) is 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol.

What is the SMILES notation for 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol?

The canonical SMILES for 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol is COc1cc(-c2csc(N=Cc3cc(Br)ccc3O)n2)cc2c1OC(C)(C)C2.

What is the InChIKey of 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol?

The InChIKey is NSHJRZRFSNRBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-21(2)9-13-6-12(8-18(26-3)19(13)27-21)16-11-28-20(24-16)23-10-14-7-15(22)4-5-17(14)25/h4-8,10-11,25H,9H2,1-3H3.

What are the key properties of 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol?

4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol has a molecular weight of 459.37 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 163817113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).