2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile

C13H7ClN2S — CID 51050148

IUPAC2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C#Cc2csc(Cl)n2)c1
InChIInChI=1S/C13H7ClN2S/c14-13-16-12(9-17-13)5-4-10-2-1-3-11(8-10)6-7-15/h1-3,8-9H,6H2
InChIKeyIGXZWWWSIANJPG-UHFFFAOYSA-N
MW258.73 g/mol
LogP3.26
Rot. Bonds1

About 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile

2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile (PubChem CID 51050148) has the molecular formula C13H7ClN2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile
PubChem CID51050148
Molecular FormulaC13H7ClN2S
Molecular Weight258.73 g/mol
Exact Mass258.00
IUPAC Name2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C#Cc2csc(Cl)n2)c1
InChIInChI=1S/C13H7ClN2S/c14-13-16-12(9-17-13)5-4-10-2-1-3-11(8-10)6-7-15/h1-3,8-9H,6H2
InChIKeyIGXZWWWSIANJPG-UHFFFAOYSA-N
XLogP3.26
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 53.26
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 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile (CID 51050148) is 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile is N#CCc1cccc(C#Cc2csc(Cl)n2)c1.
What is the InChIKey of 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile?
The InChIKey is IGXZWWWSIANJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2S/c14-13-16-12(9-17-13)5-4-10-2-1-3-11(8-10)6-7-15/h1-3,8-9H,6H2.
What are the key properties of 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile?
2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile has a molecular weight of 258.73 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]phenyl]acetonitrile is sourced from PubChem (CID 51050148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).