(5Z)-3-(2-aminoethyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione hydrochloride

• ChemBase ID: 231555
• Molecular Formular: C13H15ClN2O2S2
• Molecular Mass: 330.8534
• Monoisotopic Mass: 330.02634741
• SMILES: N1(C(=O)S/C(=C\c2ccc(SC)cc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(cc2)SC)/C1=O.Cl
• InChI: InChI=1S/C13H14N2O2S2.ClH/c1-18-10-4-2-9(3-5-10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H/b11-8-
• InChIKey: MNCUYFBSUBOWAR-MKFZHGHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(2-aminoethyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5Z)-3-(2-aminoethyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5Z)-3-(2-aminoethyl)-5-[4-(methylthio)benzylidene]-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD07283036
• PubChem SID: 164287465
• PubChem CID: 16241493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0321237
• LogD (pH = 7.4): 0.17990032
• Log P: 1.9048684
• Molar Refractivity: 81.8264 cm^3
• Polarizability: 31.283031 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%
• Salt Data: HCl