6-bromo-4-chloro-1,2-benzothiazol-3-one

C7H3BrClNOS — CID 178022999

IUPAC6-bromo-4-chloro-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cc(Br)cc(Cl)c12
InChIInChI=1S/C7H3BrClNOS/c8-3-1-4(9)6-5(2-3)12-10-7(6)11/h1-2H,(H,10,11)
InChIKeyXMQWIXOMTSRNAA-UHFFFAOYSA-N
MW264.53 g/mol
LogP3.01
Rot. Bonds

About 6-bromo-4-chloro-1,2-benzothiazol-3-one

6-bromo-4-chloro-1,2-benzothiazol-3-one (PubChem CID 178022999) has the molecular formula C7H3BrClNOS and a molecular weight of 264.53 g/mol. Its IUPAC name is 6-bromo-4-chloro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-bromo-4-chloro-1,2-benzothiazol-3-one
PubChem CID178022999
Molecular FormulaC7H3BrClNOS
Molecular Weight264.53 g/mol
Exact Mass262.88
IUPAC Name6-bromo-4-chloro-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cc(Br)cc(Cl)c12
InChIInChI=1S/C7H3BrClNOS/c8-3-1-4(9)6-5(2-3)12-10-7(6)11/h1-2H,(H,10,11)
InChIKeyXMQWIXOMTSRNAA-UHFFFAOYSA-N
XLogP3.01
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-1,2-benzothiazol-3-one?
The IUPAC name of 6-bromo-4-chloro-1,2-benzothiazol-3-one (CID 178022999) is 6-bromo-4-chloro-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-bromo-4-chloro-1,2-benzothiazol-3-one?
The canonical SMILES for 6-bromo-4-chloro-1,2-benzothiazol-3-one is O=c1[nH]sc2cc(Br)cc(Cl)c12.
What is the InChIKey of 6-bromo-4-chloro-1,2-benzothiazol-3-one?
The InChIKey is XMQWIXOMTSRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNOS/c8-3-1-4(9)6-5(2-3)12-10-7(6)11/h1-2H,(H,10,11).
What are the key properties of 6-bromo-4-chloro-1,2-benzothiazol-3-one?
6-bromo-4-chloro-1,2-benzothiazol-3-one has a molecular weight of 264.53 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-1,2-benzothiazol-3-one is sourced from PubChem (CID 178022999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).