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

• ChemBase ID: 229974
• Molecular Formular: C14H17ClN2O4S
• Molecular Mass: 344.81378
• Monoisotopic Mass: 344.05975571
• SMILES: N1(C(=O)S/C(=C\c2cc(c(cc2)OC)OC)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(c(c2)OC)OC)/C1=O.Cl
• InChI: InChI=1S/C14H16N2O4S.ClH/c1-19-10-4-3-9(7-11(10)20-2)8-12-13(17)16(6-5-15)14(18)21-12;/h3-4,7-8H,5-6,15H2,1-2H3;1H/b12-8-
• InChIKey: ZPGODKFYFKZPGX-JCTPKUEWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07280601
• PubChem SID: 164285884
• PubChem CID: 16239353

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9756835
• LogD (pH = 7.4): -0.76365936
• Log P: 0.9613087
• Molar Refractivity: 81.9939 cm^3
• Polarizability: 31.464666 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.56

Product Information

• Purity: 95%
• Salt Data: HCl