2-(5-amino-2-methoxyphenyl)-1$l^{6},2-thiazolidine-1,1-dione

• ChemBase ID: 31806
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S1(=O)(=O)N(c2cc(N)ccc2OC)CCC1
• Canonical SMILES: COc1ccc(cc1N1CCCS1(=O)=O)N
• InChI: InChI=1S/C10H14N2O3S/c1-15-10-4-3-8(11)7-9(10)12-5-2-6-16(12,13)14/h3-4,7H,2,5-6,11H2,1H3
• InChIKey: PRFKUTSKOLJLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-methoxyphenyl)-1$l^{6},2-thiazolidine-1,1-dione; 2-(5-amino-2-methoxyphenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(5-amino-2-methoxyphenyl)-1$l^{6},2-thiazolidine-1,1-dione; 2-(5-amino-2-methoxyphenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 3-(1,1-Dioxo-1lambda*6*-isothiazolidin-2-yl)-4-methoxy-phenylamine; 2-(5-amino-2-methoxyphenyl)isothiazolidine 1,1-dioxide

Database IDs

• MDL Number: MFCD09261793
• PubChem SID: 160995113
• PubChem CID: 16642519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47309253
• LogD (pH = 7.4): -0.37728304
• Log P: -0.37591213
• Molar Refractivity: 61.8217 cm^3
• Polarizability: 24.135122 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false