2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol

C17H12Br2FN3OS — CID 135772489

About 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol

2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135772489) has the molecular formula C17H12Br2FN3OS and a molecular weight of 485.18 g/mol. Its IUPAC name is 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol
• PubChem CID: 135772489
• Molecular Formula: C17H12Br2FN3OS
• Molecular Weight: 485.18 g/mol
• Exact Mass: 482.91
• IUPAC Name: 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol
• SMILES: Cc1cs/c(=N\c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C17H12Br2FN3OS/c1-10-9-25-17(22-13-4-2-12(20)3-5-13)23(10)21-8-11-6-14(18)16(24)15(19)7-11/h2-9,24H,1H3/b21-8?,22-17-
• InChIKey: BLANNSYYKCHIPM-KMFBOGJNSA-N
• XLogP: 5.34
• TPSA: 49.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.18
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?

The IUPAC name of 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135772489) is 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol.

What is the SMILES notation for 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?

The canonical SMILES for 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol is Cc1cs/c(=N\c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1.

What is the InChIKey of 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?

The InChIKey is BLANNSYYKCHIPM-KMFBOGJNSA-N. The full InChI is InChI=1S/C17H12Br2FN3OS/c1-10-9-25-17(22-13-4-2-12(20)3-5-13)23(10)21-8-11-6-14(18)16(24)15(19)7-11/h2-9,24H,1H3/b21-8?,22-17-.

What are the key properties of 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?

2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 485.18 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dibromo-4-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135772489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).