1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate

C5H5NO4S — CID 172718868

IUPAC1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate
SMILESO=C([O-])N1C=C[S+](C(=O)O)C1
InChIInChI=1S/C5H5NO4S/c7-4(8)6-1-2-11(3-6)5(9)10/h1-2H,3H2,(H-,7,8,9,10)
InChIKeyGFQDSWLHHARSLQ-UHFFFAOYSA-N
MW175.17 g/mol
LogP-0.63
Rot. Bonds

About 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate

1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate (PubChem CID 172718868) has the molecular formula C5H5NO4S and a molecular weight of 175.17 g/mol. Its IUPAC name is 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate
PubChem CID172718868
Molecular FormulaC5H5NO4S
Molecular Weight175.17 g/mol
Exact Mass174.99
IUPAC Name1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate
SMILESO=C([O-])N1C=C[S+](C(=O)O)C1
InChIInChI=1S/C5H5NO4S/c7-4(8)6-1-2-11(3-6)5(9)10/h1-2H,3H2,(H-,7,8,9,10)
InChIKeyGFQDSWLHHARSLQ-UHFFFAOYSA-N
XLogP-0.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Thiazole-3-carboxylic acid
CID 22930385
2-Sulfanylidene-1,3-thiazole-3-carboxylic acid
CID 18628434
2-Oxo-1,3-thiazole-3-carboxylic acid
CID 18671352
2-methyl-2H-1,3-thiazole-3-carboxylic acid
CID 22355287
2H-1,3-thiazole-3-carboxylic acid;hydrochloride
CID 66980836
1,4-Thiazine-4-carboxylic acid
CID 68572515
2H-1,3-thiazole-3-carboxylic acid;dihydrochloride
CID 69153549
2H-1,3-thiazole-3-carboxylic acid;hydrobromide
CID 69699407
1,3-Thiazole-1,3-dicarboxylic acid
CID 87099480
3-Ethenyl-4-hydroxy-1,3-thiazol-2-one
CID 91061233
2H-1,3-thiazol-3-yl hydrogen carbonate
CID 91147058
3-Ethenyl-5-hydroxy-1,3-thiazol-2-one
CID 91280927

Frequently Asked Questions

What is the IUPAC name of 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate?
The IUPAC name of 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate (CID 172718868) is 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate.
What is the SMILES notation for 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate?
The canonical SMILES for 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate is O=C([O-])N1C=C[S+](C(=O)O)C1.
What is the InChIKey of 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate?
The InChIKey is GFQDSWLHHARSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4S/c7-4(8)6-1-2-11(3-6)5(9)10/h1-2H,3H2,(H-,7,8,9,10).
What are the key properties of 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate?
1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate has a molecular weight of 175.17 g/mol, XLogP of -0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxy-2H-1,3-thiazol-1-ium-3-carboxylate is sourced from PubChem (CID 172718868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).