3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile

C12H5BrN2S — CID 25267558

IUPAC3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(Br)n2)c1
InChIInChI=1S/C12H5BrN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H
InChIKeyLKPBTCBIFRNRAD-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.18
Rot. Bonds

About 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile

3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile (PubChem CID 25267558) has the molecular formula C12H5BrN2S and a molecular weight of 289.16 g/mol. Its IUPAC name is 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile
PubChem CID25267558
Molecular FormulaC12H5BrN2S
Molecular Weight289.16 g/mol
Exact Mass287.94
IUPAC Name3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(Br)n2)c1
InChIInChI=1S/C12H5BrN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H
InChIKeyLKPBTCBIFRNRAD-UHFFFAOYSA-N
XLogP3.18
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile (CID 25267558) is 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile is N#Cc1cccc(C#Cc2csc(Br)n2)c1.
What is the InChIKey of 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The InChIKey is LKPBTCBIFRNRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H.
What are the key properties of 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile?
3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile has a molecular weight of 289.16 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 25267558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).