6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole

C13H16BNO2S — CID 162366794

IUPAC6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(B3OCC(C)(C)CO3)cc2s1
InChIInChI=1S/C13H16BNO2S/c1-9-15-11-5-4-10(6-12(11)18-9)14-16-7-13(2,3)8-17-14/h4-6H,7-8H2,1-3H3
InChIKeyXMMJLURLBPNLBG-UHFFFAOYSA-N
MW261.15 g/mol
LogP2.37
Rot. Bonds1

About 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole

6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole (PubChem CID 162366794) has the molecular formula C13H16BNO2S and a molecular weight of 261.15 g/mol. Its IUPAC name is 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole
PubChem CID162366794
Molecular FormulaC13H16BNO2S
Molecular Weight261.15 g/mol
Exact Mass261.10
IUPAC Name6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(B3OCC(C)(C)CO3)cc2s1
InChIInChI=1S/C13H16BNO2S/c1-9-15-11-5-4-10(6-12(11)18-9)14-16-7-13(2,3)8-17-14/h4-6H,7-8H2,1-3H3
InChIKeyXMMJLURLBPNLBG-UHFFFAOYSA-N
XLogP2.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 154794697
2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 175570066
N-(2,2-dimethylcyclopentyl)-2-methyl-1,3-benzothiazol-6-amine
CID 79860294
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354026
2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole
CID 94044665
N-(4,4-dimethylthian-3-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 79948338
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole
CID 22180767
ethane;2-methyl-6-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 155572427
N-(1-cyclopropylethyl)-2-methyl-1,3-benzothiazol-6-amine
CID 43682682
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433
6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2,3,4-tetrahydroquinoline
CID 141151193

Frequently Asked Questions

What is the IUPAC name of 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole?
The IUPAC name of 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole (CID 162366794) is 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole?
The canonical SMILES for 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole is Cc1nc2ccc(B3OCC(C)(C)CO3)cc2s1.
What is the InChIKey of 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole?
The InChIKey is XMMJLURLBPNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO2S/c1-9-15-11-5-4-10(6-12(11)18-9)14-16-7-13(2,3)8-17-14/h4-6H,7-8H2,1-3H3.
What are the key properties of 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole?
6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole has a molecular weight of 261.15 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 162366794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).