5-bromo-3H-1,3-benzothiazol-2-one

C7H4BrNOS — CID 2801273

IUPAC5-bromo-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2cc(Br)ccc2s1
InChIInChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyBNWQDLHPYANRAV-UHFFFAOYSA-N
MW230.09 g/mol
LogP2.35
Rot. Bonds

About 5-bromo-3H-1,3-benzothiazol-2-one

5-bromo-3H-1,3-benzothiazol-2-one (PubChem CID 2801273) has the molecular formula C7H4BrNOS and a molecular weight of 230.09 g/mol. Its IUPAC name is 5-bromo-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-bromo-3H-1,3-benzothiazol-2-one
PubChem CID2801273
Molecular FormulaC7H4BrNOS
Molecular Weight230.09 g/mol
Exact Mass228.92
IUPAC Name5-bromo-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2cc(Br)ccc2s1
InChIInChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyBNWQDLHPYANRAV-UHFFFAOYSA-N
XLogP2.35
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-bromo-3H-1,3-benzothiazol-2-one (CID 2801273) is 5-bromo-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-bromo-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-bromo-3H-1,3-benzothiazol-2-one is O=c1[nH]c2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-3H-1,3-benzothiazol-2-one?
The InChIKey is BNWQDLHPYANRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10).
What are the key properties of 5-bromo-3H-1,3-benzothiazol-2-one?
5-bromo-3H-1,3-benzothiazol-2-one has a molecular weight of 230.09 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 2801273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).