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

C12H18BNO3S — CID 172645600

IUPAC2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
SMILESCC1(C)OB(c2csc(C3COC3)n2)OC1(C)C
InChIInChI=1S/C12H18BNO3S/c1-11(2)12(3,4)17-13(16-11)9-7-18-10(14-9)8-5-15-6-8/h7-8H,5-6H2,1-4H3
InChIKeyFPYDOVJXIDACCW-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.56
Rot. Bonds2

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

2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (PubChem CID 172645600) has the molecular formula C12H18BNO3S and a molecular weight of 267.16 g/mol. Its IUPAC name is 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
PubChem CID172645600
Molecular FormulaC12H18BNO3S
Molecular Weight267.16 g/mol
Exact Mass267.11
IUPAC Name2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
SMILESCC1(C)OB(c2csc(C3COC3)n2)OC1(C)C
InChIInChI=1S/C12H18BNO3S/c1-11(2)12(3,4)17-13(16-11)9-7-18-10(14-9)8-5-15-6-8/h7-8H,5-6H2,1-4H3
InChIKeyFPYDOVJXIDACCW-UHFFFAOYSA-N
XLogP1.56
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
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-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
The IUPAC name of 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (CID 172645600) is 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is CC1(C)OB(c2csc(C3COC3)n2)OC1(C)C.
What is the InChIKey of 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
The InChIKey is FPYDOVJXIDACCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3S/c1-11(2)12(3,4)17-13(16-11)9-7-18-10(14-9)8-5-15-6-8/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?
2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole has a molecular weight of 267.16 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is sourced from PubChem (CID 172645600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).