2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C20H19Br2N3O2S — CID 135556508

About 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135556508) has the molecular formula C20H19Br2N3O2S and a molecular weight of 525.27 g/mol. Its IUPAC name is 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 135556508
• Molecular Formula: C20H19Br2N3O2S
• Molecular Weight: 525.27 g/mol
• Exact Mass: 522.96
• IUPAC Name: 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cc(C=Nn2c(-c3ccccc3Br)cs/c2=N\C(C)C)cc(Br)c1O
• InChI: InChI=1S/C20H19Br2N3O2S/c1-12(2)24-20-25(17(11-28-20)14-6-4-5-7-15(14)21)23-10-13-8-16(22)19(26)18(9-13)27-3/h4-12,26H,1-3H3/b23-10?,24-20-
• InChIKey: XAQUYNRSGNLLLA-GCANZDRTSA-N
• XLogP: 5.65
• TPSA: 59.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.27
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135556508) is 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

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

The canonical SMILES for 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is COc1cc(C=Nn2c(-c3ccccc3Br)cs/c2=N\C(C)C)cc(Br)c1O.

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

The InChIKey is XAQUYNRSGNLLLA-GCANZDRTSA-N. The full InChI is InChI=1S/C20H19Br2N3O2S/c1-12(2)24-20-25(17(11-28-20)14-6-4-5-7-15(14)21)23-10-13-8-16(22)19(26)18(9-13)27-3/h4-12,26H,1-3H3/b23-10?,24-20-.

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

2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 525.27 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135556508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).