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

C12H5ClN2S — CID 51039242

IUPAC3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(Cl)n2)c1
InChIInChI=1S/C12H5ClN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H
InChIKeySTYCIMFVGFCSIX-UHFFFAOYSA-N
MW244.71 g/mol
LogP3.07
Rot. Bonds

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

3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile (PubChem CID 51039242) has the molecular formula C12H5ClN2S and a molecular weight of 244.71 g/mol. Its IUPAC name is 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile
PubChem CID51039242
Molecular FormulaC12H5ClN2S
Molecular Weight244.71 g/mol
Exact Mass243.99
IUPAC Name3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(Cl)n2)c1
InChIInChI=1S/C12H5ClN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H
InChIKeySTYCIMFVGFCSIX-UHFFFAOYSA-N
XLogP3.07
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile
CID 70695479
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
4-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 62942163
4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine
CID 51050147
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596
2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole
CID 52919581
3-[2-[2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]ethynyl]benzonitrile
CID 11256660
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 81495135
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile (CID 51039242) is 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile is N#Cc1cccc(C#Cc2csc(Cl)n2)c1.
What is the InChIKey of 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The InChIKey is STYCIMFVGFCSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClN2S/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-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile has a molecular weight of 244.71 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 51039242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).