3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole

C13H7BrFNOS — CID 66354228

IUPAC3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole
SMILESFc1cc(Oc2snc3ccccc23)ccc1Br
InChIInChI=1S/C13H7BrFNOS/c14-10-6-5-8(7-11(10)15)17-13-9-3-1-2-4-12(9)16-18-13/h1-7H
InChIKeyXKMNMGWRYAAIJY-UHFFFAOYSA-N
MW324.17 g/mol
LogP4.99
Rot. Bonds2

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

3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole (PubChem CID 66354228) has the molecular formula C13H7BrFNOS and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole
PubChem CID66354228
Molecular FormulaC13H7BrFNOS
Molecular Weight324.17 g/mol
Exact Mass322.94
IUPAC Name3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole
SMILESFc1cc(Oc2snc3ccccc23)ccc1Br
InChIInChI=1S/C13H7BrFNOS/c14-10-6-5-8(7-11(10)15)17-13-9-3-1-2-4-12(9)16-18-13/h1-7H
InChIKeyXKMNMGWRYAAIJY-UHFFFAOYSA-N
XLogP4.99
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole (CID 66354228) is 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole is Fc1cc(Oc2snc3ccccc23)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole?
The InChIKey is XKMNMGWRYAAIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNOS/c14-10-6-5-8(7-11(10)15)17-13-9-3-1-2-4-12(9)16-18-13/h1-7H.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole?
3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole has a molecular weight of 324.17 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenoxy)-2,1-benzothiazole is sourced from PubChem (CID 66354228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).