2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C20H18BrCl2N3O3S — CID 135691072

About 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135691072) has the molecular formula C20H18BrCl2N3O3S and a molecular weight of 531.26 g/mol. Its IUPAC name is 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 135691072
• Molecular Formula: C20H18BrCl2N3O3S
• Molecular Weight: 531.26 g/mol
• Exact Mass: 528.96
• IUPAC Name: 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• SMILES: COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C20H18BrCl2N3O3S/c1-28-6-5-24-20-26(17(11-30-20)14-4-3-13(22)9-16(14)23)25-10-12-7-15(21)19(27)18(8-12)29-2/h3-4,7-11,27H,5-6H2,1-2H3/b24-20-,25-10+
• InChIKey: BORRWNKXJGBHEI-CGJSSHERSA-N
• XLogP: 5.43
• TPSA: 68.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.26
LogP ≤ 5	5.43
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135691072) is 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

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

The canonical SMILES for 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cc(Br)c(O)c(OC)c1.

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

The InChIKey is BORRWNKXJGBHEI-CGJSSHERSA-N. The full InChI is InChI=1S/C20H18BrCl2N3O3S/c1-28-6-5-24-20-26(17(11-30-20)14-4-3-13(22)9-16(14)23)25-10-12-7-15(21)19(27)18(8-12)29-2/h3-4,7-11,27H,5-6H2,1-2H3/b24-20-,25-10+.

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

2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 531.26 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135691072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).