5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

• ChemBase ID: 6199
• Molecular Formular: C15H14N2O4S
• Molecular Mass: 318.34766
• Monoisotopic Mass: 318.06742794
• SMILES: O=C1NS(=O)(=O)N(C1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1CC(=O)NS1(=O)=O)c1ccccc1
• InChI: InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)
• InChIKey: IGXKSKWHHHYBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• IUPAC Traditional name: 5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• Synonyms: 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

Database IDs

• PubChem SID: 160969624; 99445062
• PubChem CID: 4369451

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7766802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4090476
• LogD (pH = 7.4): 0.35135463
• Log P: 1.293498
• Molar Refractivity: 81.0188 cm^3
• Polarizability: 33.255505 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.03
• LOG S: -3.59
• Solubility (Water): 8.13e-02 g/l

DETAILS

DrugBank - DB08591

Drug information: experimental