3-(4-chlorobenzenesulfonyl)-1,3-thiazolidine-2-carbohydrazide

• ChemBase ID: 82736
• Molecular Formular: C10H12ClN3O3S2
• Molecular Mass: 321.80358
• Monoisotopic Mass: 321.00086094
• SMILES: N1(S(=O)(=O)c2ccc(cc2)Cl)C(C(=O)NN)SCC1
• Canonical SMILES: NNC(=O)C1SCCN1S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClN3O3S2/c11-7-1-3-8(4-2-7)19(16,17)14-5-6-18-10(14)9(15)13-12/h1-4,10H,5-6,12H2,(H,13,15)
• InChIKey: QSEDNOKNZJUECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzenesulfonyl)-1,3-thiazolidine-2-carbohydrazide
• IUPAC Traditional name: 3-(4-chlorobenzenesulfonyl)-1,3-thiazolidine-2-carbohydrazide
• Synonyms: 3-[(4-chlorophenyl)sulphonyl]-1,3-thiazolane-2-carbohydrazide

Database IDs

• CAS Number: 175203-14-2
• MDL Number: MFCD00068023
• PubChem SID: 162069855
• PubChem CID: 2779023

CALCULATED PROPERTIES

• Acid pKa: 10.928716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71522266
• LogD (pH = 7.4): 0.7159842
• Log P: 0.716111
• Molar Refractivity: 75.4156 cm^3
• Polarizability: 29.95779 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true