2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile

C14H14N2OS — CID 82422823

IUPAC2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1ccc(OCc2ncc(C#N)s2)cc1
InChIInChI=1S/C14H14N2OS/c1-10(2)11-3-5-12(6-4-11)17-9-14-16-8-13(7-15)18-14/h3-6,8,10H,9H2,1-2H3
InChIKeyAGZMTDGFPOWIPC-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.72
Rot. Bonds4

About 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile

2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82422823) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
PubChem CID82422823
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1ccc(OCc2ncc(C#N)s2)cc1
InChIInChI=1S/C14H14N2OS/c1-10(2)11-3-5-12(6-4-11)17-9-14-16-8-13(7-15)18-14/h3-6,8,10H,9H2,1-2H3
InChIKeyAGZMTDGFPOWIPC-UHFFFAOYSA-N
XLogP3.72
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82423065
2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82422835
2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422897
2-(bromomethyl)-1,3-thiazole-5-carbonitrile
CID 58019012
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980780
2-[(4-propan-2-ylphenoxy)methyl]pyrimidin-5-amine
CID 82168504
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile
CID 82424123
2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile
CID 82423217
4-methyl-2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82426066
2-[2-[2-(4-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]propan-2-amine
CID 82191095
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423092
2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carbonitrile
CID 82424871

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile (CID 82422823) is 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile is CC(C)c1ccc(OCc2ncc(C#N)s2)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is AGZMTDGFPOWIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10(2)11-3-5-12(6-4-11)17-9-14-16-8-13(7-15)18-14/h3-6,8,10H,9H2,1-2H3.
What are the key properties of 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82422823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).