2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile

C12H9BrN2OS — CID 82423092

IUPAC2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(COc2ccc(Br)cc2)s1
InChIInChI=1S/C12H9BrN2OS/c13-9-1-3-10(4-2-9)16-8-12-15-7-11(17-12)5-6-14/h1-4,7H,5,8H2
InChIKeyDVYOXLHYSLTFQX-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.55
Rot. Bonds4

About 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile

2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82423092) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82423092
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(COc2ccc(Br)cc2)s1
InChIInChI=1S/C12H9BrN2OS/c13-9-1-3-10(4-2-9)16-8-12-15-7-11(17-12)5-6-14/h1-4,7H,5,8H2
InChIKeyDVYOXLHYSLTFQX-UHFFFAOYSA-N
XLogP3.55
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
CID 94721333
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422772
2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422897
2,5-bis(phenoxymethyl)-1,3-thiazole
CID 90704535
2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile
CID 130153456
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82190969
2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82424267
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82423065
2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
CID 94721332
2-[2-(phenoxymethyl)-1,3-thiazol-5-yl]ethanamine
CID 94686224
2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82422823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (CID 82423092) is 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is N#CCc1cnc(COc2ccc(Br)cc2)s1.
What is the InChIKey of 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is DVYOXLHYSLTFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c13-9-1-3-10(4-2-9)16-8-12-15-7-11(17-12)5-6-14/h1-4,7H,5,8H2.
What are the key properties of 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 309.19 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82423092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).