2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide

C9H8BrNO2S — CID 13107838

IUPAC2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide
SMILESO=C(O)C[n+]1csc2ccccc21.[Br-]
InChIInChI=1S/C9H7NO2S.BrH/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10;/h1-4,6H,5H2;1H
InChIKeyUEINBJHBQWSAHA-UHFFFAOYSA-N
MW274.14 g/mol
LogP-1.72
Rot. Bonds2

About 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide

2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide (PubChem CID 13107838) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide
PubChem CID13107838
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Name2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide
SMILESO=C(O)C[n+]1csc2ccccc21.[Br-]
InChIInChI=1S/C9H7NO2S.BrH/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10;/h1-4,6H,5H2;1H
InChIKeyUEINBJHBQWSAHA-UHFFFAOYSA-N
XLogP-1.72
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide?
The IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide (CID 13107838) is 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide.
What is the SMILES notation for 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide?
The canonical SMILES for 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide is O=C(O)C[n+]1csc2ccccc21.[Br-].
What is the InChIKey of 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide?
The InChIKey is UEINBJHBQWSAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S.BrH/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10;/h1-4,6H,5H2;1H.
What are the key properties of 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide?
2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide has a molecular weight of 274.14 g/mol, XLogP of -1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid bromide is sourced from PubChem (CID 13107838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).