1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

C13H13NO2S — CID 4826336

IUPAC1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccc(-c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C13H13NO2S/c1-8-12(9(2)15)17-13(14-8)10-4-6-11(16-3)7-5-10/h4-7H,1-3H3
InChIKeyXYAHBKVFLNFHAX-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.33
Rot. Bonds3

About 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 4826336) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID4826336
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccc(-c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C13H13NO2S/c1-8-12(9(2)15)17-13(14-8)10-4-6-11(16-3)7-5-10/h4-7H,1-3H3
InChIKeyXYAHBKVFLNFHAX-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 4826336) is 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is COc1ccc(-c2nc(C)c(C(C)=O)s2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is XYAHBKVFLNFHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-12(9(2)15)17-13(14-8)10-4-6-11(16-3)7-5-10/h4-7H,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 247.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 4826336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).