(5E)-3-(2-aminoethyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride

• ChemBase ID: 229614
• Molecular Formular: C11H12ClN3O2S
• Molecular Mass: 285.74988
• Monoisotopic Mass: 285.03387532
• SMILES: N1(C(=O)S/C(=C/c2cnccc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2cccnc2)/C1=O.Cl
• InChI: InChI=1S/C11H11N3O2S.ClH/c12-3-5-14-10(15)9(17-11(14)16)6-8-2-1-4-13-7-8;/h1-2,4,6-7H,3,5,12H2;1H/b9-6+
• InChIKey: PSELVXCSPNCSNA-MLBSPLJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2-aminoethyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5E)-3-(2-aminoethyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5E)-3-(2-aminoethyl)-5-(pyridin-3-ylmethylene)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD08445262
• PubChem SID: 164285524
• PubChem CID: 20847884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9417255
• LogD (pH = 7.4): -1.6668681
• Log P: 0.058978803
• Molar Refractivity: 66.9106 cm^3
• Polarizability: 25.516735 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%
• Salt Data: HCl