6-bromo-2-phenyl-1,2-benzothiazol-3-one

C13H8BrNOS — CID 22416220

IUPAC6-bromo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=c1c2ccc(Br)cc2sn1-c1ccccc1
InChIInChI=1S/C13H8BrNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
InChIKeyHBZUPVWOAHOGRG-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.81
Rot. Bonds1

About 6-bromo-2-phenyl-1,2-benzothiazol-3-one

6-bromo-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 22416220) has the molecular formula C13H8BrNOS and a molecular weight of 306.18 g/mol. Its IUPAC name is 6-bromo-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-bromo-2-phenyl-1,2-benzothiazol-3-one
PubChem CID22416220
Molecular FormulaC13H8BrNOS
Molecular Weight306.18 g/mol
Exact Mass304.95
IUPAC Name6-bromo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=c1c2ccc(Br)cc2sn1-c1ccccc1
InChIInChI=1S/C13H8BrNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
InChIKeyHBZUPVWOAHOGRG-UHFFFAOYSA-N
XLogP3.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 6-bromo-2-phenyl-1,2-benzothiazol-3-one (CID 22416220) is 6-bromo-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-bromo-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-bromo-2-phenyl-1,2-benzothiazol-3-one is O=c1c2ccc(Br)cc2sn1-c1ccccc1.
What is the InChIKey of 6-bromo-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is HBZUPVWOAHOGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 6-bromo-2-phenyl-1,2-benzothiazol-3-one?
6-bromo-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 306.18 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 22416220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).