[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid

C12H13BFNO4S — CID 166488887

IUPAC[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)c1nc2c(B(O)O)ccc(F)c2s1
InChIInChI=1S/C12H13BFNO4S/c1-12(2,3)19-11(16)10-15-8-6(13(17)18)4-5-7(14)9(8)20-10/h4-5,17-18H,1-3H3
InChIKeyASBSCZLJEWYIOX-UHFFFAOYSA-N
MW297.12 g/mol
LogP1.07
Rot. Bonds2

About [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid

[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid (PubChem CID 166488887) has the molecular formula C12H13BFNO4S and a molecular weight of 297.12 g/mol. Its IUPAC name is [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
PubChem CID166488887
Molecular FormulaC12H13BFNO4S
Molecular Weight297.12 g/mol
Exact Mass297.06
IUPAC Name[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)c1nc2c(B(O)O)ccc(F)c2s1
InChIInChI=1S/C12H13BFNO4S/c1-12(2,3)19-11(16)10-15-8-6(13(17)18)4-5-7(14)9(8)20-10/h4-5,17-18H,1-3H3
InChIKeyASBSCZLJEWYIOX-UHFFFAOYSA-N
XLogP1.07
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
The IUPAC name of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid (CID 166488887) is [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid.
What is the SMILES notation for [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
The canonical SMILES for [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid is CC(C)(C)OC(=O)c1nc2c(B(O)O)ccc(F)c2s1.
What is the InChIKey of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
The InChIKey is ASBSCZLJEWYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BFNO4S/c1-12(2,3)19-11(16)10-15-8-6(13(17)18)4-5-7(14)9(8)20-10/h4-5,17-18H,1-3H3.
What are the key properties of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid has a molecular weight of 297.12 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid is sourced from PubChem (CID 166488887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).