2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid

C7H7NO3S — CID 71522241

IUPAC2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C7H7NO3S/c1-3-5(7(10)11)12-6(8-3)4(2)9/h1-2H3,(H,10,11)
InChIKeyOMKSOVNBWVMIMA-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.35
Rot. Bonds2

About 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid

2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 71522241) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID71522241
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C7H7NO3S/c1-3-5(7(10)11)12-6(8-3)4(2)9/h1-2H3,(H,10,11)
InChIKeyOMKSOVNBWVMIMA-UHFFFAOYSA-N
XLogP1.35
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid
CID 130676708
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid
CID 165484770
1-(2-bromo-4-methyl-1,3-thiazol-5-yl)ethanone
CID 66644881
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 67684501
2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159838
2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 146589738
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile
CID 144751400
2-cyclobutyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64982497

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid (CID 71522241) is 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid is CC(=O)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OMKSOVNBWVMIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-3-5(7(10)11)12-6(8-3)4(2)9/h1-2H3,(H,10,11).
What are the key properties of 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid?
2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 185.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71522241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).