1,2-thiazole-3,5-dicarboxylic acid

C5H3NO4S — CID 20557909

IUPAC1,2-thiazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)sn1
InChIInChI=1S/C5H3NO4S/c7-4(8)2-1-3(5(9)10)11-6-2/h1H,(H,7,8)(H,9,10)
InChIKeyKAYNAZMJGSYAOO-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.54
Rot. Bonds2

About 1,2-thiazole-3,5-dicarboxylic acid

1,2-thiazole-3,5-dicarboxylic acid (PubChem CID 20557909) has the molecular formula C5H3NO4S and a molecular weight of 173.15 g/mol. Its IUPAC name is 1,2-thiazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1,2-thiazole-3,5-dicarboxylic acid
PubChem CID20557909
Molecular FormulaC5H3NO4S
Molecular Weight173.15 g/mol
Exact Mass172.98
IUPAC Name1,2-thiazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)sn1
InChIInChI=1S/C5H3NO4S/c7-4(8)2-1-3(5(9)10)11-6-2/h1H,(H,7,8)(H,9,10)
InChIKeyKAYNAZMJGSYAOO-UHFFFAOYSA-N
XLogP0.54
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-thiazole-3,5-dicarboxylic acid?
The IUPAC name of 1,2-thiazole-3,5-dicarboxylic acid (CID 20557909) is 1,2-thiazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1,2-thiazole-3,5-dicarboxylic acid?
The canonical SMILES for 1,2-thiazole-3,5-dicarboxylic acid is O=C(O)c1cc(C(=O)O)sn1.
What is the InChIKey of 1,2-thiazole-3,5-dicarboxylic acid?
The InChIKey is KAYNAZMJGSYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO4S/c7-4(8)2-1-3(5(9)10)11-6-2/h1H,(H,7,8)(H,9,10).
What are the key properties of 1,2-thiazole-3,5-dicarboxylic acid?
1,2-thiazole-3,5-dicarboxylic acid has a molecular weight of 173.15 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-thiazole-3,5-dicarboxylic acid is sourced from PubChem (CID 20557909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).