5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole

C14H15BF3NO2S — CID 164753286

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole
SMILESCC1(C)OB(c2ccc3sc(C(F)(F)F)nc3c2)OC1(C)C
InChIInChI=1S/C14H15BF3NO2S/c1-12(2)13(3,4)21-15(20-12)8-5-6-10-9(7-8)19-11(22-10)14(16,17)18/h5-7H,1-4H3
InChIKeyCDBIIHVLLHZYOZ-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.61
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 164753286) has the molecular formula C14H15BF3NO2S and a molecular weight of 329.15 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole
PubChem CID164753286
Molecular FormulaC14H15BF3NO2S
Molecular Weight329.15 g/mol
Exact Mass329.09
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole
SMILESCC1(C)OB(c2ccc3sc(C(F)(F)F)nc3c2)OC1(C)C
InChIInChI=1S/C14H15BF3NO2S/c1-12(2)13(3,4)21-15(20-12)8-5-6-10-9(7-8)19-11(22-10)14(16,17)18/h5-7H,1-4H3
InChIKeyCDBIIHVLLHZYOZ-UHFFFAOYSA-N
XLogP3.61
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole (CID 164753286) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole is CC1(C)OB(c2ccc3sc(C(F)(F)F)nc3c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is CDBIIHVLLHZYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BF3NO2S/c1-12(2)13(3,4)21-15(20-12)8-5-6-10-9(7-8)19-11(22-10)14(16,17)18/h5-7H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 329.15 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 164753286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).