2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile

C13H12N2OS — CID 82422772

IUPAC2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCc1cccc(OCc2ncc(CC#N)s2)c1
InChIInChI=1S/C13H12N2OS/c1-10-3-2-4-11(7-10)16-9-13-15-8-12(17-13)5-6-14/h2-4,7-8H,5,9H2,1H3
InChIKeyHFOFECWMECIDPH-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.10
Rot. Bonds4

About 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile

2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82422772) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82422772
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCc1cccc(OCc2ncc(CC#N)s2)c1
InChIInChI=1S/C13H12N2OS/c1-10-3-2-4-11(7-10)16-9-13-15-8-12(17-13)5-6-14/h2-4,7-8H,5,9H2,1H3
InChIKeyHFOFECWMECIDPH-UHFFFAOYSA-N
XLogP3.10
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422897
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423092
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82438699
2-chloro-5-[(3-methylphenoxy)methyl]-1,3-thiazole;ethane
CID 145486679
[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 95461249
2,5-bis(phenoxymethyl)-1,3-thiazole
CID 90704535
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
2-[(3-methoxyphenoxy)methyl]-5-methyl-1,3-thiazole
CID 117188251
2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434784
2-[2-[2-(3-methylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]acetonitrile
CID 82432489
2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423229
2-methyl-5-[(3-methylphenoxy)methyl]-1,3-oxazole
CID 117192249

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (CID 82422772) is 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is Cc1cccc(OCc2ncc(CC#N)s2)c1.
What is the InChIKey of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is HFOFECWMECIDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-10-3-2-4-11(7-10)16-9-13-15-8-12(17-13)5-6-14/h2-4,7-8H,5,9H2,1H3.
What are the key properties of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82422772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).