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

C14H18BNO2S — CID 20816337

IUPAC2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1
InChIInChI=1S/C14H18BNO2S/c1-9-16-11-7-6-10(8-12(11)19-9)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
InChIKeyVRSPWYOVZXBUGL-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.90
Rot. Bonds1

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

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (PubChem CID 20816337) has the molecular formula C14H18BNO2S and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
PubChem CID20816337
Molecular FormulaC14H18BNO2S
Molecular Weight275.18 g/mol
Exact Mass275.12
IUPAC Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1
InChIInChI=1S/C14H18BNO2S/c1-9-16-11-7-6-10(8-12(11)19-9)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
InChIKeyVRSPWYOVZXBUGL-UHFFFAOYSA-N
XLogP2.90
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (CID 20816337) is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.
What is the InChIKey of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The InChIKey is VRSPWYOVZXBUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2S/c1-9-16-11-7-6-10(8-12(11)19-9)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3.
What are the key properties of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole has a molecular weight of 275.18 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 20816337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).