2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C21H22BrN3O2S — CID 135838830

About 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol

2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135838830) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
• PubChem CID: 135838830
• Molecular Formula: C21H22BrN3O2S
• Molecular Weight: 460.40 g/mol
• Exact Mass: 459.06
• IUPAC Name: 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
• SMILES: COc1cc(C=Nn2c(-c3ccc(C)cc3)cs/c2=N\C(C)C)cc(Br)c1O
• InChI: InChI=1S/C21H22BrN3O2S/c1-13(2)24-21-25(18(12-28-21)16-7-5-14(3)6-8-16)23-11-15-9-17(22)20(26)19(10-15)27-4/h5-13,26H,1-4H3/b23-11?,24-21-
• InChIKey: AUBHXMQUONOYDN-KNAIGVLWSA-N
• XLogP: 5.19
• TPSA: 59.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	5.19
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-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

The IUPAC name of 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135838830) is 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

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

The canonical SMILES for 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is COc1cc(C=Nn2c(-c3ccc(C)cc3)cs/c2=N\C(C)C)cc(Br)c1O.

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

The InChIKey is AUBHXMQUONOYDN-KNAIGVLWSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-13(2)24-21-25(18(12-28-21)16-7-5-14(3)6-8-16)23-11-15-9-17(22)20(26)19(10-15)27-4/h5-13,26H,1-4H3/b23-11?,24-21-.

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

2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 460.40 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135838830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).