5-formylthiadiazole-4-carboxylic acid

C4H2N2O3S — CID 123546808

IUPAC5-formylthiadiazole-4-carboxylic acid
SMILESO=Cc1snnc1C(=O)O
InChIInChI=1S/C4H2N2O3S/c7-1-2-3(4(8)9)5-6-10-2/h1H,(H,8,9)
InChIKeyGAHYQILSNNKNQK-UHFFFAOYSA-N
MW158.14 g/mol
LogP0.05
Rot. Bonds2

About 5-formylthiadiazole-4-carboxylic acid

5-formylthiadiazole-4-carboxylic acid (PubChem CID 123546808) has the molecular formula C4H2N2O3S and a molecular weight of 158.14 g/mol. Its IUPAC name is 5-formylthiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-formylthiadiazole-4-carboxylic acid
PubChem CID123546808
Molecular FormulaC4H2N2O3S
Molecular Weight158.14 g/mol
Exact Mass157.98
IUPAC Name5-formylthiadiazole-4-carboxylic acid
SMILESO=Cc1snnc1C(=O)O
InChIInChI=1S/C4H2N2O3S/c7-1-2-3(4(8)9)5-6-10-2/h1H,(H,8,9)
InChIKeyGAHYQILSNNKNQK-UHFFFAOYSA-N
XLogP0.05
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.14
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-formylthiadiazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-formylthiadiazole-4-carboxylic acid?
The IUPAC name of 5-formylthiadiazole-4-carboxylic acid (CID 123546808) is 5-formylthiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-formylthiadiazole-4-carboxylic acid?
The canonical SMILES for 5-formylthiadiazole-4-carboxylic acid is O=Cc1snnc1C(=O)O.
What is the InChIKey of 5-formylthiadiazole-4-carboxylic acid?
The InChIKey is GAHYQILSNNKNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O3S/c7-1-2-3(4(8)9)5-6-10-2/h1H,(H,8,9).
What are the key properties of 5-formylthiadiazole-4-carboxylic acid?
5-formylthiadiazole-4-carboxylic acid has a molecular weight of 158.14 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylthiadiazole-4-carboxylic acid is sourced from PubChem (CID 123546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).