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'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
CID 7712777
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732702
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954

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).