ethyl 4-[2-(4-methyl-2-nitrophenoxymethyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate

• ChemBase ID: 81545
• Molecular Formular: C17H22N2O6S
• Molecular Mass: 382.43138
• Monoisotopic Mass: 382.11985743
• SMILES: [N+](=O)(c1c(ccc(c1)C)OCC1N(C(=O)CCC(=O)OCC)CCS1)[O-]
• Canonical SMILES: CCOC(=O)CCC(=O)N1CCSC1COc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C17H22N2O6S/c1-3-24-17(21)7-6-15(20)18-8-9-26-16(18)11-25-14-5-4-12(2)10-13(14)19(22)23/h4-5,10,16H,3,6-9,11H2,1-2H3
• InChIKey: QAYILWMNCLESSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(4-methyl-2-nitrophenoxymethyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
• IUPAC Traditional name: ethyl 4-[2-(4-methyl-2-nitrophenoxymethyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
• Synonyms: ethyl 4-{2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolan-3-yl}-4-oxobutanoate

Database IDs

• MDL Number: MFCD00239081
• PubChem SID: 162068664
• PubChem CID: 2777436

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.400767
• LogD (pH = 7.4): 2.400767
• Log P: 2.400767
• Molar Refractivity: 97.7239 cm^3
• Polarizability: 37.470486 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true