(5E)-3-(2-aminoethyl)-5-{[4-(difluoromethoxy)phenyl]methylidene}-1,3-thiazolidine-2,4-dione hydrochloride

• ChemBase ID: 231166
• Molecular Formular: C13H13ClF2N2O3S
• Molecular Mass: 350.7687264
• Monoisotopic Mass: 350.03034741
• SMILES: N1(C(=O)S/C(=C/c2ccc(OC(F)F)cc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2ccc(cc2)OC(F)F)/C1=O.Cl
• InChI: InChI=1S/C13H12F2N2O3S.ClH/c14-12(15)20-9-3-1-8(2-4-9)7-10-11(18)17(6-5-16)13(19)21-10;/h1-4,7,12H,5-6,16H2;1H/b10-7+
• InChIKey: VEHJJFOBZICEIB-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2-aminoethyl)-5-{[4-(difluoromethoxy)phenyl]methylidene}-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5E)-3-(2-aminoethyl)-5-{[4-(difluoromethoxy)phenyl]methylidene}-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5E)-3-(2-aminoethyl)-5-[4-(difluoromethoxy)benzylidene]-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD08445265
• PubChem SID: 164287076
• PubChem CID: 43810383

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8912539
• LogD (pH = 7.4): 0.32077017
• Log P: 2.0457382
• Molar Refractivity: 75.5396 cm^3
• Polarizability: 28.4825 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%
• Salt Data: HCl