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

• ChemBase ID: 229613
• Molecular Formular: C12H12ClFN2O2S
• Molecular Mass: 302.7522832
• Monoisotopic Mass: 302.02920453
• SMILES: N1(C(=O)S/C(=C/c2ccc(F)cc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2ccc(cc2)F)/C1=O.Cl
• InChI: InChI=1S/C12H11FN2O2S.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: CYXVRANZTUNDLB-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445260
• PubChem SID: 164285523
• PubChem CID: 43810375

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5176389
• LogD (pH = 7.4): -0.3056149
• Log P: 1.4193531
• Molar Refractivity: 69.2839 cm^3
• Polarizability: 26.099745 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%
• Salt Data: HCl