6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

C21H20BFN2O3S — CID 71256685

IUPAC6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILESCC1(C)OB(c2ccc(COc3ccc4nc(C#N)sc4c3)cc2F)OC1(C)C
InChIInChI=1S/C21H20BFN2O3S/c1-20(2)21(3,4)28-22(27-20)15-7-5-13(9-16(15)23)12-26-14-6-8-17-18(10-14)29-19(11-24)25-17/h5-10H,12H2,1-4H3
InChIKeyDSWRTOVQDVWEDT-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.19
Rot. Bonds4

About 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile (PubChem CID 71256685) has the molecular formula C21H20BFN2O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
PubChem CID71256685
Molecular FormulaC21H20BFN2O3S
Molecular Weight410.28 g/mol
Exact Mass410.13
IUPAC Name6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILESCC1(C)OB(c2ccc(COc3ccc4nc(C#N)sc4c3)cc2F)OC1(C)C
InChIInChI=1S/C21H20BFN2O3S/c1-20(2)21(3,4)28-22(27-20)15-7-5-13(9-16(15)23)12-26-14-6-8-17-18(10-14)29-19(11-24)25-17/h5-10H,12H2,1-4H3
InChIKeyDSWRTOVQDVWEDT-UHFFFAOYSA-N
XLogP4.19
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 144534720
6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 59248628
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 58797707
[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
CID 153366591
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
[4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole
CID 160727110
2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58343823
2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249691
2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662763
5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen
CID 161167344
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135392123

Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile (CID 71256685) is 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is CC1(C)OB(c2ccc(COc3ccc4nc(C#N)sc4c3)cc2F)OC1(C)C.
What is the InChIKey of 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The InChIKey is DSWRTOVQDVWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BFN2O3S/c1-20(2)21(3,4)28-22(27-20)15-7-5-13(9-16(15)23)12-26-14-6-8-17-18(10-14)29-19(11-24)25-17/h5-10H,12H2,1-4H3.
What are the key properties of 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile has a molecular weight of 410.28 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 71256685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).