[2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate

C13H13NO2S — CID 174677755

IUPAC[2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1csc(-c2cc(C)ccc2C)n1
InChIInChI=1S/C13H13NO2S/c1-8-4-5-9(2)11(6-8)13-14-12(7-17-13)16-10(3)15/h4-7H,1-3H3
InChIKeyIRWGFQGQRVUVBL-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.35
Rot. Bonds2

About [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate

[2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate (PubChem CID 174677755) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate
PubChem CID174677755
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name[2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1csc(-c2cc(C)ccc2C)n1
InChIInChI=1S/C13H13NO2S/c1-8-4-5-9(2)11(6-8)13-14-12(7-17-13)16-10(3)15/h4-7H,1-3H3
InChIKeyIRWGFQGQRVUVBL-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate?
The IUPAC name of [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate (CID 174677755) is [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate is CC(=O)Oc1csc(-c2cc(C)ccc2C)n1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate?
The InChIKey is IRWGFQGQRVUVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-4-5-9(2)11(6-8)13-14-12(7-17-13)16-10(3)15/h4-7H,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate?
[2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate has a molecular weight of 247.32 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl] acetate is sourced from PubChem (CID 174677755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).