3-(4-bromophenyl)-1,3-benzothiazol-2-one

C13H8BrNOS — CID 162440186

IUPAC3-(4-bromophenyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNOS/c14-9-5-7-10(8-6-9)15-11-3-1-2-4-12(11)17-13(15)16/h1-8H
InChIKeyXENJEIKLEFZLCW-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.81
Rot. Bonds1

About 3-(4-bromophenyl)-1,3-benzothiazol-2-one

3-(4-bromophenyl)-1,3-benzothiazol-2-one (PubChem CID 162440186) has the molecular formula C13H8BrNOS and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,3-benzothiazol-2-one
PubChem CID162440186
Molecular FormulaC13H8BrNOS
Molecular Weight306.18 g/mol
Exact Mass304.95
IUPAC Name3-(4-bromophenyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNOS/c14-9-5-7-10(8-6-9)15-11-3-1-2-4-12(11)17-13(15)16/h1-8H
InChIKeyXENJEIKLEFZLCW-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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Related Compounds

6-Bromo-2,3-dihydro-1,3-benzothiazol-2-one
CID 188444
3-[3-[Benzyl(methyl)amino]propyl]-6-bromo-1,3-benzothiazol-2-one
CID 118731572
5-Bromo-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801273
3-Phenyl-1,3-benzothiazol-2(3H)-one
CID 292693
3-allyl-6-bromo-1,3-benzothiazol-2(3H)-one
CID 756356
N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 7455287
6-Bromo-3-(2-oxopropyl)-1,3-benzothiazol-2(3H)-one
CID 13718790
6-Bromo-3-ethyl-2-methylbenzothiazole
CID 123909720
6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2(3H)-one
CID 67467679
6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2(3H)-one
CID 71245573
6-Bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one
CID 135339553
3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole
CID 141144369

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(4-bromophenyl)-1,3-benzothiazol-2-one (CID 162440186) is 3-(4-bromophenyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(4-bromophenyl)-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1,3-benzothiazol-2-one?
The InChIKey is XENJEIKLEFZLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNOS/c14-9-5-7-10(8-6-9)15-11-3-1-2-4-12(11)17-13(15)16/h1-8H.
What are the key properties of 3-(4-bromophenyl)-1,3-benzothiazol-2-one?
3-(4-bromophenyl)-1,3-benzothiazol-2-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 3-(4-bromophenyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 162440186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).