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

C12H9ClN2S — CID 177341578

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCC(C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C12H9ClN2S/c1-8(6-14)12-15-11(7-16-12)9-2-4-10(13)5-3-9/h2-5,7-8H,1H3
InChIKeyMSXMAGJGQTYVJE-UHFFFAOYSA-N
MW248.74 g/mol
LogP4.09
Rot. Bonds2

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile (PubChem CID 177341578) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
PubChem CID177341578
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCC(C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C12H9ClN2S/c1-8(6-14)12-15-11(7-16-12)9-2-4-10(13)5-3-9/h2-5,7-8H,1H3
InChIKeyMSXMAGJGQTYVJE-UHFFFAOYSA-N
XLogP4.09
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 90994722
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 90927631
4-(4-chlorophenyl)-1,3-thiazole-2-carbonitrile
CID 75465441
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
CID 71250683
4-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63379357
4-(4-chlorophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878374
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
CID 116967451
N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
CID 86981780
ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
CID 86718617
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464
3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
CID 41117434

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile (CID 177341578) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile is CC(C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is MSXMAGJGQTYVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c1-8(6-14)12-15-11(7-16-12)9-2-4-10(13)5-3-9/h2-5,7-8H,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 248.74 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 177341578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).