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

• ChemBase ID: 231526
• Molecular Formular: C12H12BrClN2O2S
• Molecular Mass: 363.65788
• Monoisotopic Mass: 361.94913831
• SMILES: N1(C(=O)S/C(=C\c2cc(Br)ccc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2cccc(c2)Br)/C1=O.Cl
• InChI: InChI=1S/C12H11BrN2O2S.ClH/c13-9-3-1-2-8(6-9)7-10-11(16)15(5-4-14)12(17)18-10;/h1-3,6-7H,4-5,14H2;1H/b10-7-
• InChIKey: LPRPLAGDBMZDGL-VEZAGKLZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07283027
• PubChem SID: 164287436
• PubChem CID: 16241326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8915883
• LogD (pH = 7.4): 0.3204358
• Log P: 2.045404
• Molar Refractivity: 76.6903 cm^3
• Polarizability: 29.216124 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%
• Salt Data: HCl