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

• ChemBase ID: 231042
• Molecular Formular: C15H19ClN2O4S
• Molecular Mass: 358.84036
• Monoisotopic Mass: 358.07540578
• SMILES: N1(C(=O)S/C(=C\c2cc(c(cc2)OCC)OC)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(c(c2)OC)OCC)/C1=O.Cl
• InChI: InChI=1S/C15H18N2O4S.ClH/c1-3-21-11-5-4-10(8-12(11)20-2)9-13-14(18)17(7-6-16)15(19)22-13;/h4-5,8-9H,3,6-7,16H2,1-2H3;1H/b13-9-
• InChIKey: DKPWTVQGDZXUKL-CHHCPSLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445271
• PubChem SID: 164286952
• PubChem CID: 43810379

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6188755
• LogD (pH = 7.4): -0.40685138
• Log P: 1.3181167
• Molar Refractivity: 86.7425 cm^3
• Polarizability: 33.29949 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.09

Product Information

• Purity: 95%
• Salt Data: HCl