7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

C14H17BFNO2S — CID 163542916

IUPAC7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2s1
InChIInChI=1S/C14H17BFNO2S/c1-8-17-10-7-6-9(11(16)12(10)20-8)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3
InChIKeyGZCYSFWEBPYAKL-UHFFFAOYSA-N
MW293.17 g/mol
LogP3.04
Rot. Bonds1

About 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (PubChem CID 163542916) has the molecular formula C14H17BFNO2S and a molecular weight of 293.17 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
PubChem CID163542916
Molecular FormulaC14H17BFNO2S
Molecular Weight293.17 g/mol
Exact Mass293.11
IUPAC Name7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2s1
InChIInChI=1S/C14H17BFNO2S/c1-8-17-10-7-6-9(11(16)12(10)20-8)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3
InChIKeyGZCYSFWEBPYAKL-UHFFFAOYSA-N
XLogP3.04
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 53.04
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 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The IUPAC name of 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (CID 163542916) is 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2s1.
What is the InChIKey of 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The InChIKey is GZCYSFWEBPYAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFNO2S/c1-8-17-10-7-6-9(11(16)12(10)20-8)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3.
What are the key properties of 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole has a molecular weight of 293.17 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 163542916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).