4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid

• ChemBase ID: 2861
• Molecular Formular: C3H2N2O3S
• Molecular Mass: 146.12458
• Monoisotopic Mass: 145.97861293
• SMILES: OC(=O)c1nsnc1O
• Canonical SMILES: OC(=O)c1nsnc1O
• InChI: InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
• InChIKey: FVZITYNLUYJDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid
• IUPAC Traditional name: C3H2N2O3S
• Synonyms: 4-Hydroxy-1,2,5-Thiadiazole-3-Carboxylic Acid

Database IDs

• PubChem SID: 46505443; 160966308
• PubChem CID: 448652

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.684939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.972525
• LogD (pH = 7.4): -3.7541733
• Log P: 1.3400229
• Molar Refractivity: 30.0128 cm^3
• Polarizability: 10.629802 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.26
• LOG S: -1.44
• Solubility (Water): 5.27e+00 g/l

DETAILS

DrugBank - DB03162

Drug information: experimental