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

• ChemBase ID: 22533
• Molecular Formular: C15H12N2O2S2
• Molecular Mass: 316.39798
• Monoisotopic Mass: 316.03401963
• SMILES: c1(nc(sc1S(=O)(=O)c1ccccc1)N)c1ccccc1
• Canonical SMILES: Nc1nc(c(s1)S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2O2S2/c16-15-17-13(11-7-3-1-4-8-11)14(20-15)21(18,19)12-9-5-2-6-10-12/h1-10H,(H2,16,17)
• InChIKey: BRJSVXQOZIYKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzenesulfonyl)-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(benzenesulfonyl)-4-phenyl-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-phenyl-5-(phenylsulphonyl)-1,3-thiazole; 2-Amino-4-phenyl-5-phenylsulfonyl-1,3-thiazole

Database IDs

• MDL Number: MFCD03700392
• PubChem SID: 160985840
• PubChem CID: 3604639

CALCULATED PROPERTIES

• Acid pKa: 14.734247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6412497
• LogD (pH = 7.4): 3.6412687
• Log P: 3.641269
• Molar Refractivity: 82.8964 cm^3
• Polarizability: 34.27237 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