2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid

C14H15NO5S — CID 53212611

IUPAC2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid
SMILESCC1=C(c2cc(C)ccc2C)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C14H15NO5S/c1-8-4-5-9(2)11(6-8)13-10(3)14(18)15(7-12(16)17)21(13,19)20/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyCQBFVJKDSSKUEP-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.29
Rot. Bonds3

About 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid

2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid (PubChem CID 53212611) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid
PubChem CID53212611
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid
SMILESCC1=C(c2cc(C)ccc2C)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C14H15NO5S/c1-8-4-5-9(2)11(6-8)13-10(3)14(18)15(7-12(16)17)21(13,19)20/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyCQBFVJKDSSKUEP-UHFFFAOYSA-N
XLogP1.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid (CID 53212611) is 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid is CC1=C(c2cc(C)ccc2C)S(=O)(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
The InChIKey is CQBFVJKDSSKUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-8-4-5-9(2)11(6-8)13-10(3)14(18)15(7-12(16)17)21(13,19)20/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid has a molecular weight of 309.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid is sourced from PubChem (CID 53212611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).