2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid

C5H6NO4S+ — CID 172718869

IUPAC2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid
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)/p+1
InChIKeyGFQDSWLHHARSLQ-UHFFFAOYSA-O
MW176.17 g/mol
LogP0.70
Rot. Bonds

About 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid

2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid (PubChem CID 172718869) has the molecular formula C5H6NO4S+ and a molecular weight of 176.17 g/mol. Its IUPAC name is 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid
PubChem CID172718869
Molecular FormulaC5H6NO4S+
Molecular Weight176.17 g/mol
Exact Mass176.00
IUPAC Name2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid
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)/p+1
InChIKeyGFQDSWLHHARSLQ-UHFFFAOYSA-O
XLogP0.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid?
The IUPAC name of 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid (CID 172718869) is 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid.
What is the SMILES notation for 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid?
The canonical SMILES for 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid is O=C(O)N1C=C[S+](C(=O)O)C1.
What is the InChIKey of 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid?
The InChIKey is GFQDSWLHHARSLQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid?
2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-thiazol-1-ium-1,3-dicarboxylic acid is sourced from PubChem (CID 172718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).