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

C14H15BN2O2S — CID 135393001

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
SMILESCC1(C)OB(c2ccc3sc(C#N)nc3c2)OC1(C)C
InChIInChI=1S/C14H15BN2O2S/c1-13(2)14(3,4)19-15(18-13)9-5-6-11-10(7-9)17-12(8-16)20-11/h5-7H,1-4H3
InChIKeyRZOCQDMJZXKJPU-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.47
Rot. Bonds1

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

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile (PubChem CID 135393001) has the molecular formula C14H15BN2O2S and a molecular weight of 286.17 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
PubChem CID135393001
Molecular FormulaC14H15BN2O2S
Molecular Weight286.17 g/mol
Exact Mass286.09
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
SMILESCC1(C)OB(c2ccc3sc(C#N)nc3c2)OC1(C)C
InChIInChI=1S/C14H15BN2O2S/c1-13(2)14(3,4)19-15(18-13)9-5-6-11-10(7-9)17-12(8-16)20-11/h5-7H,1-4H3
InChIKeyRZOCQDMJZXKJPU-UHFFFAOYSA-N
XLogP2.47
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867452
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135392123
[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
CID 175802604
N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
CID 169112910
4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
CID 164752163
2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 178035683
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]oxetan-3-yl]methanamine
CID 164751725
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
CID 166609060
2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 169112782
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 46738015
6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 71256685

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile (CID 135393001) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile is CC1(C)OB(c2ccc3sc(C#N)nc3c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile?
The InChIKey is RZOCQDMJZXKJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN2O2S/c1-13(2)14(3,4)19-15(18-13)9-5-6-11-10(7-9)17-12(8-16)20-11/h5-7H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile has a molecular weight of 286.17 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 135393001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).