2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile

C16H18N2S — CID 82438554

IUPAC2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCc1ccc(-c2nc(C(C)(C)C)c(CC#N)s2)cc1
InChIInChI=1S/C16H18N2S/c1-11-5-7-12(8-6-11)15-18-14(16(2,3)4)13(19-15)9-10-17/h5-8H,9H2,1-4H3
InChIKeyVMZCGOBEABZMJM-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.48
Rot. Bonds2

About 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile

2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82438554) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82438554
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCc1ccc(-c2nc(C(C)(C)C)c(CC#N)s2)cc1
InChIInChI=1S/C16H18N2S/c1-11-5-7-12(8-6-11)15-18-14(16(2,3)4)13(19-15)9-10-17/h5-8H,9H2,1-4H3
InChIKeyVMZCGOBEABZMJM-UHFFFAOYSA-N
XLogP4.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile
CID 82439144
1-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82438547
2-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82428583
2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82439155
N-[[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82438551
2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]propan-2-amine
CID 82438558
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82438699
1-[4-tert-butyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362421
4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
CID 82438533
[4-tert-butyl-2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]methanamine
CID 82439217
1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362506
1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362417

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile (CID 82438554) is 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile is Cc1ccc(-c2nc(C(C)(C)C)c(CC#N)s2)cc1.
What is the InChIKey of 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is VMZCGOBEABZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-11-5-7-12(8-6-11)15-18-14(16(2,3)4)13(19-15)9-10-17/h5-8H,9H2,1-4H3.
What are the key properties of 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile?
2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 270.40 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82438554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).