5-(ethanesulfonyl)-4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 22532
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: c1(nc(sc1S(=O)(=O)CC)N)c1ccccc1
• Canonical SMILES: CCS(=O)(=O)c1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C11H12N2O2S2/c1-2-17(14,15)10-9(13-11(12)16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13)
• InChIKey: BSQNFSFLIVVYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(ethanesulfonyl)-4-phenyl-1,3-thiazol-2-amine
• Synonyms: 2-Amino-5-ethylsulfonyl-4-phenyl-1,3-thiazole; 2-Amino-5-(ethylsulphonyl)-4-phenyl-1,3-thiazole

Database IDs

• MDL Number: MFCD09743737
• PubChem SID: 160985839
• PubChem CID: 26597940

CALCULATED PROPERTIES

• Acid pKa: 14.63703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0357227
• LogD (pH = 7.4): 2.03574
• Log P: 2.0357401
• Molar Refractivity: 68.0334 cm^3
• Polarizability: 28.041521 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false