[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate

C11H16BNO4S — CID 66520220

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate
SMILESCC(=O)Oc1nc(B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C11H16BNO4S/c1-7(14)15-9-13-8(6-18-9)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3
InChIKeyXNAYWONDSIMLOG-UHFFFAOYSA-N
MW269.13 g/mol
LogP1.37
Rot. Bonds2

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate (PubChem CID 66520220) has the molecular formula C11H16BNO4S and a molecular weight of 269.13 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate
PubChem CID66520220
Molecular FormulaC11H16BNO4S
Molecular Weight269.13 g/mol
Exact Mass269.09
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate
SMILESCC(=O)Oc1nc(B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C11H16BNO4S/c1-7(14)15-9-13-8(6-18-9)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3
InChIKeyXNAYWONDSIMLOG-UHFFFAOYSA-N
XLogP1.37
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-tert-butyl-2-fluoro-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]oxy]phenyl] carbamate
CID 175102638
tert-butyl-dimethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methoxy]silane
CID 175653948
2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 172645600
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] carbamate
CID 175058223
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
CID 172644085
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole
CID 174077936
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-b]pyridine
CID 130115418
methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate
CID 133058479
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 75486944
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] carbamate
CID 91484895
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 68957537
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-amine
CID 170918176

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate (CID 66520220) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate is CC(=O)Oc1nc(B2OC(C)(C)C(C)(C)O2)cs1.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate?
The InChIKey is XNAYWONDSIMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO4S/c1-7(14)15-9-13-8(6-18-9)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate has a molecular weight of 269.13 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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-thiazol-2-yl] acetate is sourced from PubChem (CID 66520220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).