(5E)-3-(2-aminoethyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride

• ChemBase ID: 231053
• Molecular Formular: C12H12Cl2N2O2S
• Molecular Mass: 319.20688
• Monoisotopic Mass: 317.99965399
• SMILES: N1(C(=O)S/C(=C/c2ccc(Cl)cc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2ccc(cc2)Cl)/C1=O.Cl
• InChI: InChI=1S/C12H11ClN2O2S.ClH/c13-9-3-1-8(2-4-9)7-10-11(16)15(6-5-14)12(17)18-10;/h1-4,7H,5-6,14H2;1H/b10-7+
• InChIKey: YJACJIYMTDWTFN-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2-aminoethyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5E)-3-(2-aminoethyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5E)-3-(2-aminoethyl)-5-(4-chlorobenzylidene)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD08445259
• PubChem SID: 164286963
• PubChem CID: 20847948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0562962
• LogD (pH = 7.4): 0.15572786
• Log P: 1.8806959
• Molar Refractivity: 73.8723 cm^3
• Polarizability: 28.288332 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%
• Salt Data: HCl