N-{2-[(5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}-2-chloroacetamide

• ChemBase ID: 231756
• Molecular Formular: C15H13ClN2O5S
• Molecular Mass: 368.79212
• Monoisotopic Mass: 368.02337021
• SMILES: N1(C(=O)S/C(=C\c2cc3c(OCO3)cc2)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)/C1=O
• InChI: InChI=1S/C15H13ClN2O5S/c16-7-13(19)17-3-4-18-14(20)12(24-15(18)21)6-9-1-2-10-11(5-9)23-8-22-10/h1-2,5-6H,3-4,7-8H2,(H,17,19)/b12-6-
• InChIKey: REZHDQABWKAELK-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}-2-chloroacetamide
• IUPAC Traditional name: N-{2-[(5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}-2-chloroacetamide
• Synonyms: N-[2-(5-Benzo[1,3]dioxol-5-ylmethylene-2,4-dioxo-thiazolidin-3-yl)-ethyl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD06654931
• PubChem SID: 164287666
• PubChem CID: 2366664

CALCULATED PROPERTIES

• Acid pKa: 12.489994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.256075
• LogD (pH = 7.4): 1.256072
• Log P: 1.2560751
• Molar Refractivity: 89.0314 cm^3
• Polarizability: 34.21687 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 183°C
• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%