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

C5H5NO3S — CID 130770945

IUPAC2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid
SMILESCC1=NC(=O)C(C(=O)O)S1
InChIInChI=1S/C5H5NO3S/c1-2-6-4(7)3(10-2)5(8)9/h3H,1H3,(H,8,9)
InChIKeyIGFZKFOLKWQTNA-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.13
Rot. Bonds1

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

2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid (PubChem CID 130770945) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid
PubChem CID130770945
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Name2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid
SMILESCC1=NC(=O)C(C(=O)O)S1
InChIInChI=1S/C5H5NO3S/c1-2-6-4(7)3(10-2)5(8)9/h3H,1H3,(H,8,9)
InChIKeyIGFZKFOLKWQTNA-UHFFFAOYSA-N
XLogP0.13
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid (CID 130770945) is 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid is CC1=NC(=O)C(C(=O)O)S1.
What is the InChIKey of 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid?
The InChIKey is IGFZKFOLKWQTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S/c1-2-6-4(7)3(10-2)5(8)9/h3H,1H3,(H,8,9).
What are the key properties of 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid?
2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid has a molecular weight of 159.17 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 130770945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).