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

• ChemBase ID: 231183
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: N1(C(=O)S/C(=C\c2ccc(cc2)C)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(cc2)C)/C1=O.Cl
• InChI: InChI=1S/C13H14N2O2S.ClH/c1-9-2-4-10(5-3-9)8-11-12(16)15(7-6-14)13(17)18-11;/h2-5,8H,6-7,14H2,1H3;1H/b11-8-
• InChIKey: JOZIHGNWKMLFOI-MKFZHGHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5Z)-3-(2-aminoethyl)-5-(4-methylbenzylidene)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD08445272
• PubChem SID: 164287093
• PubChem CID: 24251282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1469195
• LogD (pH = 7.4): 0.065104574
• Log P: 1.7900727
• Molar Refractivity: 74.1087 cm^3
• Polarizability: 28.162447 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.4

Product Information

• Purity: 95%
• Salt Data: HCl