3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide

C10H9BrN2O2S — CID 141425120

IUPAC3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide
SMILESO=C(CCBr)Nc1cccc2s[nH]c(=O)c12
InChIInChI=1S/C10H9BrN2O2S/c11-5-4-8(14)12-6-2-1-3-7-9(6)10(15)13-16-7/h1-3H,4-5H2,(H,12,14)(H,13,15)
InChIKeyDGQKJSYJKJYVCI-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.31
Rot. Bonds3

About 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide

3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide (PubChem CID 141425120) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide.

Molecular Properties

Compound Name3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide
PubChem CID141425120
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide
SMILESO=C(CCBr)Nc1cccc2s[nH]c(=O)c12
InChIInChI=1S/C10H9BrN2O2S/c11-5-4-8(14)12-6-2-1-3-7-9(6)10(15)13-16-7/h1-3H,4-5H2,(H,12,14)(H,13,15)
InChIKeyDGQKJSYJKJYVCI-UHFFFAOYSA-N
XLogP2.31
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide?
The IUPAC name of 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide (CID 141425120) is 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide.
What is the SMILES notation for 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide?
The canonical SMILES for 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide is O=C(CCBr)Nc1cccc2s[nH]c(=O)c12.
What is the InChIKey of 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide?
The InChIKey is DGQKJSYJKJYVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c11-5-4-8(14)12-6-2-1-3-7-9(6)10(15)13-16-7/h1-3H,4-5H2,(H,12,14)(H,13,15).
What are the key properties of 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide?
3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide has a molecular weight of 301.17 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-oxo-1,2-benzothiazol-4-yl)propanamide is sourced from PubChem (CID 141425120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).