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

C7H7NO3S — CID 130676708

IUPAC5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid
SMILESCC(=O)c1sc(C(=O)O)nc1C
InChIInChI=1S/C7H7NO3S/c1-3-5(4(2)9)12-6(8-3)7(10)11/h1-2H3,(H,10,11)
InChIKeyNTRDWNPEBLDIQJ-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.35
Rot. Bonds2

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

5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid (PubChem CID 130676708) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid
PubChem CID130676708
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid
SMILESCC(=O)c1sc(C(=O)O)nc1C
InChIInChI=1S/C7H7NO3S/c1-3-5(4(2)9)12-6(8-3)7(10)11/h1-2H3,(H,10,11)
InChIKeyNTRDWNPEBLDIQJ-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

2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 71522241
1-(2-bromo-4-methyl-1,3-thiazol-5-yl)ethanone
CID 66644881
4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid
CID 165484770
1-(2-ethylsulfanyl-4-methyl-1,3-thiazol-5-yl)ethanone
CID 83881059
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
1-[4-methyl-2-(N-phenylanilino)-1,3-thiazol-5-yl]ethanone
CID 17391570
1-[2-(3-methoxypentan-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 116774121
1-[4-methyl-2-(1-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82117127
1-[2-(4-hydroxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 169101363
4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-carboxylic acid
CID 165447400
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-methyl-2-oxopropanamide
CID 110478273
5-(furan-2-yl)-4-methyl-1,3-thiazole-2-carboxylic acid
CID 82126671

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid (CID 130676708) is 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid is CC(=O)c1sc(C(=O)O)nc1C.
What is the InChIKey of 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is NTRDWNPEBLDIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-3-5(4(2)9)12-6(8-3)7(10)11/h1-2H3,(H,10,11).
What are the key properties of 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid?
5-acetyl-4-methyl-1,3-thiazole-2-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 5-acetyl-4-methyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 130676708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).