2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole

C14H9BrFNOS — CID 7694575

IUPAC2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole
SMILESFc1ccc(OCc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C14H9BrFNOS/c15-10-7-9(16)5-6-12(10)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8H2
InChIKeyQOYUHXKJSDENGB-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.78
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole

2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole (PubChem CID 7694575) has the molecular formula C14H9BrFNOS and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole
PubChem CID7694575
Molecular FormulaC14H9BrFNOS
Molecular Weight338.20 g/mol
Exact Mass336.96
IUPAC Name2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole
SMILESFc1ccc(OCc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C14H9BrFNOS/c15-10-7-9(16)5-6-12(10)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8H2
InChIKeyQOYUHXKJSDENGB-UHFFFAOYSA-N
XLogP4.78
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
[2-(1,3-Benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol
CID 7701734
2-[(4-Fluorophenoxy)methyl]-1,3-benzothiazole
CID 975644
2-(3-Bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
CID 11674475
2-[2-(4-Bromophenoxy)ethoxy]-1,3-benzothiazole
CID 162677137
6-Ethoxy-2-methyl-1,3-benzothiazole
CID 285325
2-[(2-Methoxyphenoxy)methyl]-1,3-benzothiazole
CID 2395456
2-[4-(2-Bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
CID 56671917
2-[2-(2,4-Dibromophenoxy)ethoxy]-1,3-benzothiazole
CID 162670619
2-(1,3-Benzothiazol-2-ylmethoxy)phenol
CID 761196
2-Methyl-6-phenoxy-benzothiazole
CID 3838252
2-[2-(2-Fluorophenoxy)ethylsulfanyl]-1,3-benzothiazole
CID 606635

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole (CID 7694575) is 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole is Fc1ccc(OCc2nc3ccccc3s2)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole?
The InChIKey is QOYUHXKJSDENGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNOS/c15-10-7-9(16)5-6-12(10)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8H2.
What are the key properties of 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole?
2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 338.20 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 7694575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).