[3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid

C19H19BFN3O5S — CID 142449041

IUPAC[3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
SMILESCOc1cc(C2=NN(C3=NS(=O)(=O)c4cc(B(O)O)ccc43)C(C)CC2)ccc1F
InChIInChI=1S/C19H19BFN3O5S/c1-11-3-8-16(12-4-7-15(21)17(9-12)29-2)22-24(11)19-14-6-5-13(20(25)26)10-18(14)30(27,28)23-19/h4-7,9-11,25-26H,3,8H2,1-2H3
InChIKeyWEZIKAWXGXGSNJ-UHFFFAOYSA-N
MW431.25 g/mol
LogP0.85
Rot. Bonds3

About [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid

[3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid (PubChem CID 142449041) has the molecular formula C19H19BFN3O5S and a molecular weight of 431.25 g/mol. Its IUPAC name is [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid.

Molecular Properties

Compound Name[3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
PubChem CID142449041
Molecular FormulaC19H19BFN3O5S
Molecular Weight431.25 g/mol
Exact Mass431.11
IUPAC Name[3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
SMILESCOc1cc(C2=NN(C3=NS(=O)(=O)c4cc(B(O)O)ccc43)C(C)CC2)ccc1F
InChIInChI=1S/C19H19BFN3O5S/c1-11-3-8-16(12-4-7-15(21)17(9-12)29-2)22-24(11)19-14-6-5-13(20(25)26)10-18(14)30(27,28)23-19/h4-7,9-11,25-26H,3,8H2,1-2H3
InChIKeyWEZIKAWXGXGSNJ-UHFFFAOYSA-N
XLogP0.85
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The IUPAC name of [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid (CID 142449041) is [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid.
What is the SMILES notation for [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The canonical SMILES for [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid is COc1cc(C2=NN(C3=NS(=O)(=O)c4cc(B(O)O)ccc43)C(C)CC2)ccc1F.
What is the InChIKey of [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The InChIKey is WEZIKAWXGXGSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BFN3O5S/c1-11-3-8-16(12-4-7-15(21)17(9-12)29-2)22-24(11)19-14-6-5-13(20(25)26)10-18(14)30(27,28)23-19/h4-7,9-11,25-26H,3,8H2,1-2H3.
What are the key properties of [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
[3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid has a molecular weight of 431.25 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid is sourced from PubChem (CID 142449041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).