7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole

C12H15BN2O2S — CID 66760682

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole
SMILESCC1(C)OB(c2cccc3nnsc23)OC1(C)C
InChIInChI=1S/C12H15BN2O2S/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9-10(8)18-15-14-9/h5-7H,1-4H3
InChIKeyFDNYFCBEKUDAMW-UHFFFAOYSA-N
MW262.14 g/mol
LogP1.99
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole (PubChem CID 66760682) has the molecular formula C12H15BN2O2S and a molecular weight of 262.14 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole
PubChem CID66760682
Molecular FormulaC12H15BN2O2S
Molecular Weight262.14 g/mol
Exact Mass262.09
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole
SMILESCC1(C)OB(c2cccc3nnsc23)OC1(C)C
InChIInChI=1S/C12H15BN2O2S/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9-10(8)18-15-14-9/h5-7H,1-4H3
InChIKeyFDNYFCBEKUDAMW-UHFFFAOYSA-N
XLogP1.99
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 51.99
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

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135392123
1-[2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl-dimethylsilane
CID 135057487
2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 153403227
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-trimethylsilane
CID 167737077
2-[2-(furan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 18525792
3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 159455215
5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 160674054
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 66697967
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole (CID 66760682) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole is CC1(C)OB(c2cccc3nnsc23)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole?
The InChIKey is FDNYFCBEKUDAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O2S/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9-10(8)18-15-14-9/h5-7H,1-4H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole has a molecular weight of 262.14 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole is sourced from PubChem (CID 66760682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).