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

• ChemBase ID: 250217
• Molecular Formular: C16H16ClNO5S
• Molecular Mass: 369.81994
• Monoisotopic Mass: 369.0437713
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)Cc1c2c(cc(c1)Cl)COCO2
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1Cc1cc(Cl)cc2c1OCOC2
• InChI: InChI=1S/C16H16ClNO5S/c1-2-22-15(20)5-14-18(13(19)8-24-14)6-10-3-12(17)4-11-7-21-9-23-16(10)11/h3-5H,2,6-9H2,1H3/b14-5-
• InChIKey: ZOIHNHIMKRTJJQ-RZNTYIFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06371255
• PubChem SID: 164306127
• PubChem CID: 2456339

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6377115
• LogD (pH = 7.4): 2.6377115
• Log P: 2.6377115
• Molar Refractivity: 100.718 cm^3
• Polarizability: 35.433475 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%