6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole

C18H23BF3NO2S — CID 156665319

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
SMILESCC(C)(Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F
InChIInChI=1S/C18H23BF3NO2S/c1-15(2,18(20,21)22)10-14-23-12-8-7-11(9-13(12)26-14)19-24-16(3,4)17(5,6)25-19/h7-9H,10H2,1-6H3
InChIKeyGAOZFTUVOIKLOF-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.73
Rot. Bonds3

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole (PubChem CID 156665319) has the molecular formula C18H23BF3NO2S and a molecular weight of 385.26 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
PubChem CID156665319
Molecular FormulaC18H23BF3NO2S
Molecular Weight385.26 g/mol
Exact Mass385.15
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
SMILESCC(C)(Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F
InChIInChI=1S/C18H23BF3NO2S/c1-15(2,18(20,21)22)10-14-23-12-8-7-11(9-13(12)26-14)19-24-16(3,4)17(5,6)25-19/h7-9H,10H2,1-6H3
InChIKeyGAOZFTUVOIKLOF-UHFFFAOYSA-N
XLogP4.73
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Trifluoromethyl)benzothiazole
CID 608957
2-Propanone, 3-(2-benzothiazolyl)-1,1,1-trifluoro-
CID 11075703
Benzothiazole, 2-(3,3,3-trifluoro-2-(trifluoromethyl)-1-propenyl)-
CID 57786
2-Propanol, 3-(2-benzothiazolyl)-1,1,1-trifluoro-2-trifluoromethyl-
CID 294290
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 46739030
1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
CID 25587282
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazole
CID 20816337
(2-Methyl-1,3-benzothiazol-5-yl)boronic acid
CID 21980090
6-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 46739806
4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 66697930
7-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 66759908
1,3-benzothiazol-2-ylboronic acid pinacol ester, stablized with lithium salt
CID 72218751

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole (CID 156665319) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole is CC(C)(Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
The InChIKey is GAOZFTUVOIKLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3NO2S/c1-15(2,18(20,21)22)10-14-23-12-8-7-11(9-13(12)26-14)19-24-16(3,4)17(5,6)25-19/h7-9H,10H2,1-6H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole has a molecular weight of 385.26 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole is sourced from PubChem (CID 156665319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).