5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid

C14H13NO3S — CID 106696203

IUPAC5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(-c2cc(C)ccc2C)nc1C(=O)O
InChIInChI=1S/C14H13NO3S/c1-7-4-5-8(2)10(6-7)13-15-11(14(17)18)12(19-13)9(3)16/h4-6H,1-3H3,(H,17,18)
InChIKeyXOPVHTONWHKVCA-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.33
Rot. Bonds3

About 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696203) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID106696203
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(-c2cc(C)ccc2C)nc1C(=O)O
InChIInChI=1S/C14H13NO3S/c1-7-4-5-8(2)10(6-7)13-15-11(14(17)18)12(19-13)9(3)16/h4-6H,1-3H3,(H,17,18)
InChIKeyXOPVHTONWHKVCA-UHFFFAOYSA-N
XLogP3.33
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696093
2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422773
5-acetyl-2-(2-amino-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 107380209
5-acetyl-2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid
CID 106696197
1-[2-(2,5-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-one
CID 82301236
5-acetyl-2-naphthalen-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696152
5-acetyl-2-isoquinolin-4-yl-1,3-thiazole-4-carboxylic acid
CID 106696109
5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106696122
5-acetyl-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 106696128
4-(2,5-dimethylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 82133283
5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid
CID 107380226
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid (CID 106696203) is 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(-c2cc(C)ccc2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XOPVHTONWHKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-7-4-5-8(2)10(6-7)13-15-11(14(17)18)12(19-13)9(3)16/h4-6H,1-3H3,(H,17,18).
What are the key properties of 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).