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

• ChemBase ID: 229568
• Molecular Formular: C13H15ClN2O3S
• Molecular Mass: 314.7878
• Monoisotopic Mass: 314.04919103
• SMILES: N1(C(=O)S/C(=C/c2ccc(cc2)OC)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2ccc(cc2)OC)/C1=O.Cl
• InChI: InChI=1S/C13H14N2O3S.ClH/c1-18-10-4-2-9(3-5-10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H/b11-8+
• InChIKey: LEDGHOKSFJGTLU-YGCVIUNWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100795-92-4
• MDL Number: MFCD08445261
• PubChem SID: 164285478
• PubChem CID: 20847883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8180121
• LogD (pH = 7.4): -0.6059881
• Log P: 1.1189799
• Molar Refractivity: 75.5307 cm^3
• Polarizability: 28.927137 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%
• Salt Data: HCl