(5Z)-3-(2-aminoethyl)-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride

• ChemBase ID: 231076
• Molecular Formular: C12H13ClN2O2S
• Molecular Mass: 284.76182
• Monoisotopic Mass: 284.03862635
• SMILES: N1(C(=O)S/C(=C\c2ccccc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccccc2)/C1=O.Cl
• InChI: InChI=1S/C12H12N2O2S.ClH/c13-6-7-14-11(15)10(17-12(14)16)8-9-4-2-1-3-5-9;/h1-5,8H,6-7,13H2;1H/b10-8-
• InChIKey: ALLVKVBRTPIFOH-DQMXGCRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(2-aminoethyl)-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5Z)-3-(2-aminoethyl)-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5Z)-3-(2-aminoethyl)-5-benzylidene-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD02252776
• PubChem SID: 164286986
• PubChem CID: 16238882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6603409
• LogD (pH = 7.4): -0.4483168
• Log P: 1.2766513
• Molar Refractivity: 69.0675 cm^3
• Polarizability: 26.399347 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%
• Salt Data: HCl