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

• ChemBase ID: 229615
• Molecular Formular: C15H19ClN2O5S
• Molecular Mass: 374.83976
• Monoisotopic Mass: 374.0703204
• SMILES: N1(C(=O)S/C(=C/c2cc(c(c(c2)OC)OC)OC)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2cc(OC)c(c(c2)OC)OC)/C1=O.Cl
• InChI: InChI=1S/C15H18N2O5S.ClH/c1-20-10-6-9(7-11(21-2)13(10)22-3)8-12-14(18)17(5-4-16)15(19)23-12;/h6-8H,4-5,16H2,1-3H3;1H/b12-8+
• InChIKey: PMQBTKJPBIACTH-MXZHIVQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5E)-3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5E)-3-(2-aminoethyl)-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD08445258
• PubChem SID: 164285525
• PubChem CID: 20847885

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1333547
• LogD (pH = 7.4): -0.92133063
• Log P: 0.80363744
• Molar Refractivity: 88.4571 cm^3
• Polarizability: 34.007744 Å^3
• Polar Surface Area: 91.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%
• Salt Data: HCl