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

C13H16BNO2S — CID 66697930

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCC1(C)OB(c2cccc3scnc23)OC1(C)C
InChIInChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)9-6-5-7-10-11(9)15-8-18-10/h5-8H,1-4H3
InChIKeyZDYAYCZYNMMQMJ-UHFFFAOYSA-N
MW261.15 g/mol
LogP2.60
Rot. Bonds1

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

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (PubChem CID 66697930) has the molecular formula C13H16BNO2S and a molecular weight of 261.15 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
PubChem CID66697930
Molecular FormulaC13H16BNO2S
Molecular Weight261.15 g/mol
Exact Mass261.10
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCC1(C)OB(c2cccc3scnc23)OC1(C)C
InChIInChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)9-6-5-7-10-11(9)15-8-18-10/h5-8H,1-4H3
InChIKeyZDYAYCZYNMMQMJ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (CID 66697930) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is CC1(C)OB(c2cccc3scnc23)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The InChIKey is ZDYAYCZYNMMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)9-6-5-7-10-11(9)15-8-18-10/h5-8H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole has a molecular weight of 261.15 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 66697930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).