N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide

C22H15BrFN3O2S — CID 44942280

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide (PubChem CID 44942280) has the molecular formula C22H15BrFN3O2S and a molecular weight of 484.35 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide
• PubChem CID: 44942280
• Molecular Formula: C22H15BrFN3O2S
• Molecular Weight: 484.35 g/mol
• Exact Mass: 483.01
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H15BrFN3O2S/c23-16-8-11-19-20(12-16)30-22(26-19)27(25-13-15-6-9-17(24)10-7-15)21(28)14-29-18-4-2-1-3-5-18/h1-13H,14H2/b25-13+
• InChIKey: KUENRGHYAJDYMF-DHRITJCHSA-N
• XLogP: 5.64
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.35
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide (CID 44942280) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide is O=C(COc1ccccc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide?

The InChIKey is KUENRGHYAJDYMF-DHRITJCHSA-N. The full InChI is InChI=1S/C22H15BrFN3O2S/c23-16-8-11-19-20(12-16)30-22(26-19)27(25-13-15-6-9-17(24)10-7-15)21(28)14-29-18-4-2-1-3-5-18/h1-13H,14H2/b25-13+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide has a molecular weight of 484.35 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide is sourced from PubChem (CID 44942280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).