2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C21H15BrFN3O3S — CID 135778689

About 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135778689) has the molecular formula C21H15BrFN3O3S and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 135778689
• Molecular Formula: C21H15BrFN3O3S
• Molecular Weight: 488.34 g/mol
• Exact Mass: 487.00
• IUPAC Name: 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cc(C=Nn2c(-c3ccco3)cs/c2=N\c2ccccc2F)cc(Br)c1O
• InChI: InChI=1S/C21H15BrFN3O3S/c1-28-19-10-13(9-14(22)20(19)27)11-24-26-17(18-7-4-8-29-18)12-30-21(26)25-16-6-3-2-5-15(16)23/h2-12,27H,1H3/b24-11?,25-21-
• InChIKey: QSZGJWSJRNLZIF-FVKDKRHGSA-N
• XLogP: 5.54
• TPSA: 72.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.34
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135778689) is 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

What is the SMILES notation for 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The canonical SMILES for 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is COc1cc(C=Nn2c(-c3ccco3)cs/c2=N\c2ccccc2F)cc(Br)c1O.

What is the InChIKey of 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The InChIKey is QSZGJWSJRNLZIF-FVKDKRHGSA-N. The full InChI is InChI=1S/C21H15BrFN3O3S/c1-28-19-10-13(9-14(22)20(19)27)11-24-26-17(18-7-4-8-29-18)12-30-21(26)25-16-6-3-2-5-15(16)23/h2-12,27H,1H3/b24-11?,25-21-.

What are the key properties of 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 488.34 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135778689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).