2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile

C11H7ClN2S — CID 82422531

IUPAC2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H7ClN2S/c12-9-3-1-8(2-4-9)11-14-7-10(15-11)5-6-13/h1-4,7H,5H2
InChIKeyOGCAMJODEJOQFA-UHFFFAOYSA-N
MW234.71 g/mol
LogP3.53
Rot. Bonds2

About 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile

2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82422531) has the molecular formula C11H7ClN2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82422531
Molecular FormulaC11H7ClN2S
Molecular Weight234.71 g/mol
Exact Mass234.00
IUPAC Name2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H7ClN2S/c12-9-3-1-8(2-4-9)11-14-7-10(15-11)5-6-13/h1-4,7H,5H2
InChIKeyOGCAMJODEJOQFA-UHFFFAOYSA-N
XLogP3.53
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile (CID 82422531) is 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile is N#CCc1cnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is OGCAMJODEJOQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2S/c12-9-3-1-8(2-4-9)11-14-7-10(15-11)5-6-13/h1-4,7H,5H2.
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile?
2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 234.71 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).