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

• ChemBase ID: 232810
• Molecular Formular: C14H15ClF2N2O4S
• Molecular Mass: 380.7947064
• Monoisotopic Mass: 380.04091209
• SMILES: N1(C(=O)S/C(=C/c2cc(c(OC(F)F)cc2)OC)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2ccc(c(c2)OC)OC(F)F)/C1=O.Cl
• InChI: InChI=1S/C14H14F2N2O4S.ClH/c1-21-10-6-8(2-3-9(10)22-13(15)16)7-11-12(19)18(5-4-17)14(20)23-11;/h2-3,6-7,13H,4-5,17H2,1H3;1H/b11-7+
• InChIKey: KITMJVIUHWDMNN-RVDQCCQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445264
• PubChem SID: 164288720
• PubChem CID: 43810399

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0489252
• LogD (pH = 7.4): 0.16309889
• Log P: 1.8880669
• Molar Refractivity: 82.0028 cm^3
• Polarizability: 31.043686 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%
• Salt Data: HCl