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

C14H13ClN2OS — CID 82434280

IUPAC2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1nc(COc2cccc(Cl)c2)sc1C#N
InChIInChI=1S/C14H13ClN2OS/c1-9(2)14-12(7-16)19-13(17-14)8-18-11-5-3-4-10(15)6-11/h3-6,9H,8H2,1-2H3
InChIKeyAKXOFIYYUAFRJR-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.37
Rot. Bonds4

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

2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile (PubChem CID 82434280) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
PubChem CID82434280
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1nc(COc2cccc(Cl)c2)sc1C#N
InChIInChI=1S/C14H13ClN2OS/c1-9(2)14-12(7-16)19-13(17-14)8-18-11-5-3-4-10(15)6-11/h3-6,9H,8H2,1-2H3
InChIKeyAKXOFIYYUAFRJR-UHFFFAOYSA-N
XLogP4.37
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434282
4-methyl-2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82426066
[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanamine
CID 82134233
1-[2-[(3-methylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]ethanamine
CID 82434130
2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82433582
[2-[(3-chlorophenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82431984
5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
1-[4-[(3-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 55076708
N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82190975
2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434223
[2-[(3-chlorophenoxy)methyl]-4-cyclopropyl-1,3-thiazol-5-yl]methanol
CID 82436608
1-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82304946

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile (CID 82434280) is 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile is CC(C)c1nc(COc2cccc(Cl)c2)sc1C#N.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The InChIKey is AKXOFIYYUAFRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9(2)14-12(7-16)19-13(17-14)8-18-11-5-3-4-10(15)6-11/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile has a molecular weight of 292.79 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82434280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).