ethyl 2-[(2Z)-3-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 250218
• Molecular Formular: C16H16N2O7S
• Molecular Mass: 380.37244
• Monoisotopic Mass: 380.06782186
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)Cc1c2c(cc([N+](=O)[O-])c1)COCO2
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1Cc1cc(cc2c1OCOC2)[N+](=O)[O-]
• InChI: InChI=1S/C16H16N2O7S/c1-2-24-15(20)5-14-17(13(19)8-26-14)6-10-3-12(18(21)22)4-11-7-23-9-25-16(10)11/h3-5H,2,6-9H2,1H3/b14-5-
• InChIKey: IUEHSZNRMZSMGC-RZNTYIFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-3-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-3-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: ethyl (2Z)-{3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene}acetate

Database IDs

• MDL Number: MFCD06582617
• PubChem SID: 164306128
• PubChem CID: 6215389

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9736509
• LogD (pH = 7.4): 1.9736509
• Log P: 1.9736509
• Molar Refractivity: 103.2379 cm^3
• Polarizability: 35.50251 Å^3
• Polar Surface Area: 110.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%