4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile

C14H13ClN2S — CID 82438533

IUPAC4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)c1nc(-c2ccc(Cl)cc2)sc1C#N
InChIInChI=1S/C14H13ClN2S/c1-14(2,3)12-11(8-16)18-13(17-12)9-4-6-10(15)7-5-9/h4-7H,1-3H3
InChIKeyBMBYFYPIYAAYDE-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.63
Rot. Bonds1

About 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile

4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82438533) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID82438533
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)c1nc(-c2ccc(Cl)cc2)sc1C#N
InChIInChI=1S/C14H13ClN2S/c1-14(2,3)12-11(8-16)18-13(17-12)9-4-6-10(15)7-5-9/h4-7H,1-3H3
InChIKeyBMBYFYPIYAAYDE-UHFFFAOYSA-N
XLogP4.63
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114363274
4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82439227
2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
CID 82441245
2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82438554
4-tert-butyl-2-(dimethylamino)-1,3-thiazole-5-carbonitrile
CID 13144618
2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile
CID 82439144
2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]propan-2-amine
CID 82438558
2-(4-chlorophenyl)-5-ethyl-4-methyl-1,3-thiazole
CID 58936530
2-(4-chlorophenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219272
1-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82438547
2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
CID 82438970

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile (CID 82438533) is 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile is CC(C)(C)c1nc(-c2ccc(Cl)cc2)sc1C#N.
What is the InChIKey of 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is BMBYFYPIYAAYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-14(2,3)12-11(8-16)18-13(17-12)9-4-6-10(15)7-5-9/h4-7H,1-3H3.
What are the key properties of 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile?
4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 276.79 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82438533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).