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

C16H18N2O2S — CID 82439227

IUPAC4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1cccc(-c2nc(C(C)(C)C)c(C#N)s2)c1OC
InChIInChI=1S/C16H18N2O2S/c1-16(2,3)14-12(9-17)21-15(18-14)10-7-6-8-11(19-4)13(10)20-5/h6-8H,1-5H3
InChIKeyJRGIQDCEAIZWSM-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.00
Rot. Bonds3

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

4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82439227) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID82439227
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1cccc(-c2nc(C(C)(C)C)c(C#N)s2)c1OC
InChIInChI=1S/C16H18N2O2S/c1-16(2,3)14-12(9-17)21-15(18-14)10-7-6-8-11(19-4)13(10)20-5/h6-8H,1-5H3
InChIKeyJRGIQDCEAIZWSM-UHFFFAOYSA-N
XLogP4.00
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82438760
2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82439155
4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
CID 82438533
5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile
CID 165489137
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-(2,3-dimethoxyphenyl)-4-methyl-5-phenyl-1,3-thiazole
CID 39902669
1-[2-(2,3-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61280126
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-[2-(2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82427169
1-[2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82432707
2-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 62548090
6-(2,3-dimethoxyphenyl)-N-ethylpyridin-2-amine
CID 82795148

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile (CID 82439227) is 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile is COc1cccc(-c2nc(C(C)(C)C)c(C#N)s2)c1OC.
What is the InChIKey of 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is JRGIQDCEAIZWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-16(2,3)14-12(9-17)21-15(18-14)10-7-6-8-11(19-4)13(10)20-5/h6-8H,1-5H3.
What are the key properties of 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile?
4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82439227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).