(5E)-3-(2-aminoethyl)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one hydrochloride

• ChemBase ID: 252564
• Molecular Formular: C13H13ClN2O3S2
• Molecular Mass: 344.83692
• Monoisotopic Mass: 344.00561197
• SMILES: N1(C(=S)S/C(=C/c2cc3c(OCO3)cc2)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=S)S/C(=C/c2ccc3c(c2)OCO3)/C1=O.Cl
• InChI: InChI=1S/C13H12N2O3S2.ClH/c14-3-4-15-12(16)11(20-13(15)19)6-8-1-2-9-10(5-8)18-7-17-9;/h1-2,5-6H,3-4,7,14H2;1H/b11-6+
• InChIKey: RTLLPHUMUWCGMR-ICSBZGNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2-aminoethyl)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one hydrochloride
• IUPAC Traditional name: (5E)-3-(2-aminoethyl)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one hydrochloride
• Synonyms: (5E)-3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD08457567
• PubChem SID: 164308474
• PubChem CID: 16373680

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1477515
• LogD (pH = 7.4): 0.062364697
• Log P: 1.7897543
• Molar Refractivity: 82.8253 cm^3
• Polarizability: 32.225292 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%
• Salt Data: HCl