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

C23H20BrN3O3S — CID 135718881

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

2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135718881) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 135718881
• Molecular Formula: C23H20BrN3O3S
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.04
• IUPAC Name: 2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cc(C=Nn2c(-c3ccco3)cs/c2=N\CCc2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C23H20BrN3O3S/c1-29-21-13-17(12-18(24)22(21)28)14-26-27-19(20-8-5-11-30-20)15-31-23(27)25-10-9-16-6-3-2-4-7-16/h2-8,11-15,28H,9-10H2,1H3/b25-23-,26-14?
• InChIKey: WACKJQUKUARVOO-REWQIIKUSA-N
• XLogP: 5.31
• TPSA: 72.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	5.31
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-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135718881) is 2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

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

The canonical SMILES for 2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is COc1cc(C=Nn2c(-c3ccco3)cs/c2=N\CCc2ccccc2)cc(Br)c1O.

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

The InChIKey is WACKJQUKUARVOO-REWQIIKUSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-29-21-13-17(12-18(24)22(21)28)14-26-27-19(20-8-5-11-30-20)15-31-23(27)25-10-9-16-6-3-2-4-7-16/h2-8,11-15,28H,9-10H2,1H3/b25-23-,26-14?.

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

2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 498.40 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135718881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).