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

• ChemBase ID: 231046
• Molecular Formular: C12H11Cl3N2O2S
• Molecular Mass: 353.65194
• Monoisotopic Mass: 351.96068164
• SMILES: N1(C(=O)S/C(=C\c2cc(c(cc2)Cl)Cl)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(c(c2)Cl)Cl)/C1=O.Cl
• InChI: InChI=1S/C12H10Cl2N2O2S.ClH/c13-8-2-1-7(5-9(8)14)6-10-11(17)16(4-3-15)12(18)19-10;/h1-2,5-6H,3-4,15H2;1H/b10-6-
• InChIKey: VFEPRMIINQFGFC-OTUCAILMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445269
• PubChem SID: 164286956
• PubChem CID: 42917337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45225152
• LogD (pH = 7.4): 0.75977254
• Log P: 2.4847405
• Molar Refractivity: 78.6771 cm^3
• Polarizability: 30.236992 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%
• Salt Data: HCl