(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C11H20BNO3S — CID 56844524

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1nc(C)c(B(O)OC(C)(C)C(C)(C)O)s1
InChIInChI=1S/C11H20BNO3S/c1-7-9(17-8(2)13-7)12(15)16-11(5,6)10(3,4)14/h14-15H,1-6H3
InChIKeyZTRJGXSACHLCHH-UHFFFAOYSA-N
MW257.16 g/mol
LogP1.01
Rot. Bonds4

About (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844524) has the molecular formula C11H20BNO3S and a molecular weight of 257.16 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844524
Molecular FormulaC11H20BNO3S
Molecular Weight257.16 g/mol
Exact Mass257.13
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1nc(C)c(B(O)OC(C)(C)C(C)(C)O)s1
InChIInChI=1S/C11H20BNO3S/c1-7-9(17-8(2)13-7)12(15)16-11(5,6)10(3,4)14/h14-15H,1-6H3
InChIKeyZTRJGXSACHLCHH-UHFFFAOYSA-N
XLogP1.01
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844524) is (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cc1nc(C)c(B(O)OC(C)(C)C(C)(C)O)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is ZTRJGXSACHLCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BNO3S/c1-7-9(17-8(2)13-7)12(15)16-11(5,6)10(3,4)14/h14-15H,1-6H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 257.16 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).