(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid

C14H20BNO3S — CID 90175238

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid
SMILESCc1nc2ccc(B(O)OC(C)(C)C(C)(C)O)cc2s1
InChIInChI=1S/C14H20BNO3S/c1-9-16-11-7-6-10(8-12(11)20-9)15(18)19-14(4,5)13(2,3)17/h6-8,17-18H,1-5H3
InChIKeyXPYPXCUQZBSIBQ-UHFFFAOYSA-N
MW293.20 g/mol
LogP1.86
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid (PubChem CID 90175238) has the molecular formula C14H20BNO3S and a molecular weight of 293.20 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid
PubChem CID90175238
Molecular FormulaC14H20BNO3S
Molecular Weight293.20 g/mol
Exact Mass293.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid
SMILESCc1nc2ccc(B(O)OC(C)(C)C(C)(C)O)cc2s1
InChIInChI=1S/C14H20BNO3S/c1-9-16-11-7-6-10(8-12(11)20-9)15(18)19-14(4,5)13(2,3)17/h6-8,17-18H,1-5H3
InChIKeyXPYPXCUQZBSIBQ-UHFFFAOYSA-N
XLogP1.86
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844524
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 131676341
1-fluoro-2-[4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenyl]propan-2-ol
CID 163935562
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-7-yl)borinic acid
CID 154809976
(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 53393168
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812
6-tert-butyl-2-methyl-1,3-benzothiazole;2-tert-butyl-6-methylnaphthalene
CID 158521630
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid
CID 66730319
(2-amino-1,3-benzothiazol-6-yl)boronic acid
CID 119086634
6-(4-chlorophenoxy)-2-methyl-1,3-benzothiazole
CID 134093726
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid (CID 90175238) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid is Cc1nc2ccc(B(O)OC(C)(C)C(C)(C)O)cc2s1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid?
The InChIKey is XPYPXCUQZBSIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO3S/c1-9-16-11-7-6-10(8-12(11)20-9)15(18)19-14(4,5)13(2,3)17/h6-8,17-18H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid has a molecular weight of 293.20 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid is sourced from PubChem (CID 90175238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).