5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

C22H23BrClFN4O3S — CID 171096521

About 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 171096521) has the molecular formula C22H23BrClFN4O3S and a molecular weight of 557.87 g/mol. Its IUPAC name is 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 171096521
• Molecular Formula: C22H23BrClFN4O3S
• Molecular Weight: 557.87 g/mol
• Exact Mass: 556.03
• IUPAC Name: 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
• SMILES: Cc1ccc(F)c(C(C)C(c2n[nH]c(=O)o2)N2CN(C)c3cc(Cl)cc(CBr)c3S2=O)c1C
• InChI: InChI=1S/C22H23BrClFN4O3S/c1-11-5-6-16(25)18(12(11)2)13(3)19(21-26-27-22(30)32-21)29-10-28(4)17-8-15(24)7-14(9-23)20(17)33(29)31/h5-8,13,19H,9-10H2,1-4H3,(H,27,30)
• InChIKey: GOEXYWKDVWGDEN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.87
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (CID 171096521) is 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is Cc1ccc(F)c(C(C)C(c2n[nH]c(=O)o2)N2CN(C)c3cc(Cl)cc(CBr)c3S2=O)c1C.

What is the InChIKey of 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is GOEXYWKDVWGDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClFN4O3S/c1-11-5-6-16(25)18(12(11)2)13(3)19(21-26-27-22(30)32-21)29-10-28(4)17-8-15(24)7-14(9-23)20(17)33(29)31/h5-8,13,19H,9-10H2,1-4H3,(H,27,30).

What are the key properties of 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 557.87 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 171096521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).