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

C14H13ClN2S — CID 103097279

IUPAC2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1sc(C(C)(C)C#N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2S/c1-9-12(10-4-6-11(15)7-5-10)17-13(18-9)14(2,3)8-16/h4-7H,1-3H3
InChIKeyYOWIBUMOCFLKES-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.57
Rot. Bonds2

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

2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 103097279) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID103097279
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1sc(C(C)(C)C#N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2S/c1-9-12(10-4-6-11(15)7-5-10)17-13(18-9)14(2,3)8-16/h4-7H,1-3H3
InChIKeyYOWIBUMOCFLKES-UHFFFAOYSA-N
XLogP4.57
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
2-tert-butyl-5-methyl-4-phenyl-1,3-thiazole
CID 55645362
4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-N-ethylaniline
CID 167848526
2-[4-(1-aminoethyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 131021040
3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 75416962
2-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropan-1-amine
CID 103097136
2-cyano-2-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 60529474
4-(4-chlorophenyl)-5-methyl-2-pyridin-2-yl-1,3-thiazole
CID 4822801
2-methyl-2-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097202
4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
CID 82438533
(E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812410
(2S)-2-amino-N-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]-3,3-dimethylbutanamide
CID 119812931

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 103097279) is 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile is Cc1sc(C(C)(C)C#N)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is YOWIBUMOCFLKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-9-12(10-4-6-11(15)7-5-10)17-13(18-9)14(2,3)8-16/h4-7H,1-3H3.
What are the key properties of 2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 276.79 g/mol, XLogP of 4.57, 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)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 103097279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).