2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile

C10H7BrN2S — CID 55162460

IUPAC2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
SMILESN#CC(CBr)c1nc2ccccc2s1
InChIInChI=1S/C10H7BrN2S/c11-5-7(6-12)10-13-8-3-1-2-4-9(8)14-10/h1-4,7H,5H2
InChIKeyJMXHCTOFOKBHHL-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.30
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile

2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile (PubChem CID 55162460) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
PubChem CID55162460
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
SMILESN#CC(CBr)c1nc2ccccc2s1
InChIInChI=1S/C10H7BrN2S/c11-5-7(6-12)10-13-8-3-1-2-4-9(8)14-10/h1-4,7H,5H2
InChIKeyJMXHCTOFOKBHHL-UHFFFAOYSA-N
XLogP3.30
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile (CID 55162460) is 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile is N#CC(CBr)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile?
The InChIKey is JMXHCTOFOKBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-5-7(6-12)10-13-8-3-1-2-4-9(8)14-10/h1-4,7H,5H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile?
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile has a molecular weight of 267.15 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile is sourced from PubChem (CID 55162460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).