3-hydroxy-1,2-thiazole-5-carboxamide

• ChemBase ID: 170602
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: c1(snc(c1)O)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ns1)O
• InChI: InChI=1S/C4H4N2O2S/c5-4(8)2-1-3(7)6-9-2/h1H,(H2,5,8)(H,6,7)
• InChIKey: ZNGJTCRKBTXLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,2-thiazole-5-carboxamide
• IUPAC Traditional name: 3-hydroxy-1,2-thiazole-5-carboxamide
• Synonyms: 2,3-Dihydro-3-oxo-5-isothiazolecarboxamide; 3-Hydroxyisothiazole-5-carboxylate

Database IDs

• CAS Number: 62020-63-7
• PubChem SID: 164226512
• PubChem CID: 12318823

CALCULATED PROPERTIES

• Acid pKa: 6.415579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1687276
• LogD (pH = 7.4): -0.6938081
• Log P: 0.2168312
• Molar Refractivity: 33.1559 cm^3
• Polarizability: 11.788779 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White to Light Brown Solid
• Melting Point: >220°C dec.

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere