4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 253644
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: c1(c2nc(sc2)N)cc([nH]c1)C(=O)N
• Canonical SMILES: Nc1scc(n1)c1c[nH]c(c1)C(=O)N
• InChI: InChI=1S/C8H8N4OS/c9-7(13)5-1-4(2-11-5)6-3-14-8(10)12-6/h1-3,11H,(H2,9,13)(H2,10,12)
• InChIKey: IICSQRYOJKCSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
• Synonyms: 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09376373
• PubChem SID: 164309554
• PubChem CID: 16227947

CALCULATED PROPERTIES

• Acid pKa: 11.867311
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.35719407
• LogD (pH = 7.4): 0.37077338
• Log P: 0.37096387
• Molar Refractivity: 53.919 cm^3
• Polarizability: 20.754263 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%