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

C14H9BrFNOS — CID 27263072

IUPAC2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole
SMILESFc1cc(Br)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C14H9BrFNOS/c15-9-5-6-12(10(16)7-9)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8H2
InChIKeyOAWQIRYLCMHJIB-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.78
Rot. Bonds3

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

2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole (PubChem CID 27263072) has the molecular formula C14H9BrFNOS and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole
PubChem CID27263072
Molecular FormulaC14H9BrFNOS
Molecular Weight338.20 g/mol
Exact Mass336.96
IUPAC Name2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole
SMILESFc1cc(Br)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C14H9BrFNOS/c15-9-5-6-12(10(16)7-9)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8H2
InChIKeyOAWQIRYLCMHJIB-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole (CID 27263072) is 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole is Fc1cc(Br)ccc1OCc1nc2ccccc2s1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole?
The InChIKey is OAWQIRYLCMHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNOS/c15-9-5-6-12(10(16)7-9)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8H2.
What are the key properties of 2-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole?
2-[(4-bromo-2-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-[(4-bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 27263072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).