6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one

C8H5BrFNOS — CID 135339553

IUPAC6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(Br)c(F)cc21
InChIInChI=1S/C8H5BrFNOS/c1-11-6-3-5(10)4(9)2-7(6)13-8(11)12/h2-3H,1H3
InChIKeyJZXAWUFWCCDPFW-UHFFFAOYSA-N
MW262.10 g/mol
LogP2.50
Rot. Bonds

About 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one

6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one (PubChem CID 135339553) has the molecular formula C8H5BrFNOS and a molecular weight of 262.10 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one
PubChem CID135339553
Molecular FormulaC8H5BrFNOS
Molecular Weight262.10 g/mol
Exact Mass260.93
IUPAC Name6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(Br)c(F)cc21
InChIInChI=1S/C8H5BrFNOS/c1-11-6-3-5(10)4(9)2-7(6)13-8(11)12/h2-3H,1H3
InChIKeyJZXAWUFWCCDPFW-UHFFFAOYSA-N
XLogP2.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one (CID 135339553) is 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is JZXAWUFWCCDPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNOS/c1-11-6-3-5(10)4(9)2-7(6)13-8(11)12/h2-3H,1H3.
What are the key properties of 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one?
6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 262.10 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 135339553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).