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

• ChemBase ID: 231686
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: N1(C(=O)S/C(=C\c2ccc(C(C)(C)C)cc2)/C1=O)CCN
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(cc2)C(C)(C)C)/C1=O
• InChI: InChI=1S/C16H20N2O2S/c1-16(2,3)12-6-4-11(5-7-12)10-13-14(19)18(9-8-17)15(20)21-13/h4-7,10H,8-9,17H2,1-3H3/b13-10-
• InChIKey: BDRAAOIUYHVTNF-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(2-aminoethyl)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-3-(2-aminoethyl)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-Amino-ethyl)-5-(4-tert-butyl-benzylidene)-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD01426793
• PubChem SID: 164287596
• PubChem CID: 2424203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11528461
• LogD (pH = 7.4): 1.0967394
• Log P: 2.8217075
• Molar Refractivity: 87.7334 cm^3
• Polarizability: 33.68422 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.726

Product Information

• Purity: 95%