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

• ChemBase ID: 55148
• Molecular Formular: C13H13ClN2O4S
• Molecular Mass: 328.77132
• Monoisotopic Mass: 328.02845559
• SMILES: c1c(ccc2c1OCO2)/C=C\1/SC(=O)N(C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)/C1=O.Cl
• InChI: InChI=1S/C13H12N2O4S.ClH/c14-3-4-15-12(16)11(20-13(15)17)6-8-1-2-9-10(5-8)19-7-18-9;/h1-2,5-6H,3-4,7,14H2;1H/b11-6+
• InChIKey: UYHMUSUWMAJUQO-ICSBZGNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2-aminoethyl)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5E)-3-(2-aminoethyl)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5E)-3-(2-Aminoethyl)-5-(1,3-benzodioxol-5-ylmethy lene)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD13026783
• PubChem SID: 162059911
• PubChem CID: 45595975

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0371075
• LogD (pH = 7.4): -0.8250834
• Log P: 0.8998847
• Molar Refractivity: 74.8344 cm^3
• Polarizability: 28.911835 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false