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

C16H18N2OS — CID 82439155

IUPAC2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCOc1ccccc1-c1nc(C(C)(C)C)c(CC#N)s1
InChIInChI=1S/C16H18N2OS/c1-16(2,3)14-13(9-10-17)20-15(18-14)11-7-5-6-8-12(11)19-4/h5-8H,9H2,1-4H3
InChIKeyVDUQEDKKJGVXEA-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.18
Rot. Bonds3

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

2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82439155) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82439155
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCOc1ccccc1-c1nc(C(C)(C)C)c(CC#N)s1
InChIInChI=1S/C16H18N2OS/c1-16(2,3)14-13(9-10-17)20-15(18-14)11-7-5-6-8-12(11)19-4/h5-8H,9H2,1-4H3
InChIKeyVDUQEDKKJGVXEA-UHFFFAOYSA-N
XLogP4.18
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(methoxymethyl)-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441136
2-[4-cyclopropyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82437226
1-[4-tert-butyl-2-(2-ethoxyphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82439166
2-[2-(2-ethoxyphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441153
4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82439227
2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile
CID 82439144
2-[2-(2,5-dimethoxyphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441375
2-[2-(2,5-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82435121
4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82438760
5-(chloromethyl)-2-(2-methoxyphenyl)-4-phenyl-1,3-thiazole
CID 28709903
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82438699
N-[[2-(2-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82434875

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile (CID 82439155) is 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile is COc1ccccc1-c1nc(C(C)(C)C)c(CC#N)s1.
What is the InChIKey of 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is VDUQEDKKJGVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-16(2,3)14-13(9-10-17)20-15(18-14)11-7-5-6-8-12(11)19-4/h5-8H,9H2,1-4H3.
What are the key properties of 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 286.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82439155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).