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

• ChemBase ID: 231113
• Molecular Formular: C12H12ClN3O4S
• Molecular Mass: 329.75938
• Monoisotopic Mass: 329.02370456
• SMILES: N1(C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(cc2)[N+](=O)[O-])/C1=O.Cl
• InChI: InChI=1S/C12H11N3O4S.ClH/c13-5-6-14-11(16)10(20-12(14)17)7-8-1-3-9(4-2-8)15(18)19;/h1-4,7H,5-6,13H2;1H/b10-7-
• InChIKey: MJQMFNGSNYNHDQ-VEZAGKLZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445273
• PubChem SID: 164287023
• PubChem CID: 43810381

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7203567
• LogD (pH = 7.4): -0.5083326
• Log P: 1.2166355
• Molar Refractivity: 76.3922 cm^3
• Polarizability: 28.33193 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%
• Salt Data: HCl