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

C6H5NO3S — CID 54240131

IUPAC3-acetyl-1,2-thiazole-5-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)sn1
InChIInChI=1S/C6H5NO3S/c1-3(8)4-2-5(6(9)10)11-7-4/h2H,1H3,(H,9,10)
InChIKeyRQDCGMUVGYNNMX-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.04
Rot. Bonds2

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

3-acetyl-1,2-thiazole-5-carboxylic acid (PubChem CID 54240131) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 3-acetyl-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1,2-thiazole-5-carboxylic acid
PubChem CID54240131
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name3-acetyl-1,2-thiazole-5-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)sn1
InChIInChI=1S/C6H5NO3S/c1-3(8)4-2-5(6(9)10)11-7-4/h2H,1H3,(H,9,10)
InChIKeyRQDCGMUVGYNNMX-UHFFFAOYSA-N
XLogP1.04
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1,2-thiazole-5-carboxylic acid (CID 54240131) is 3-acetyl-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1,2-thiazole-5-carboxylic acid is CC(=O)c1cc(C(=O)O)sn1.
What is the InChIKey of 3-acetyl-1,2-thiazole-5-carboxylic acid?
The InChIKey is RQDCGMUVGYNNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c1-3(8)4-2-5(6(9)10)11-7-4/h2H,1H3,(H,9,10).
What are the key properties of 3-acetyl-1,2-thiazole-5-carboxylic acid?
3-acetyl-1,2-thiazole-5-carboxylic acid has a molecular weight of 171.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 54240131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).