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

• ChemBase ID: 22524
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: s1c(nc(c1)c1ccc(cc1)S(=O)(=O)CC)N
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C11H12N2O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)10-7-16-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)
• InChIKey: WLRVDVRBLLVHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664035
• PubChem SID: 160985831
• PubChem CID: 4371256

CALCULATED PROPERTIES

• Acid pKa: 16.69258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8545567
• LogD (pH = 7.4): 1.8695493
• Log P: 1.8697441
• Molar Refractivity: 68.8735 cm^3
• Polarizability: 28.005358 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