2-chloro-N-{2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide

• ChemBase ID: 231687
• Molecular Formular: C14H12ClFN2O3S
• Molecular Mass: 342.7730832
• Monoisotopic Mass: 342.02411915
• SMILES: N1(C(=O)S/C(=C\c2c(F)cccc2)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)/C1=O
• InChI: InChI=1S/C14H12ClFN2O3S/c15-8-12(19)17-5-6-18-13(20)11(22-14(18)21)7-9-3-1-2-4-10(9)16/h1-4,7H,5-6,8H2,(H,17,19)/b11-7-
• InChIKey: KLENFLGDRYZRJC-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide
• Synonyms: 2-Chloro-N-{2-[5-(2-fluoro-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-ethyl}-acetamide

Database IDs

• MDL Number: MFCD06654928
• PubChem SID: 164287597
• PubChem CID: 2424208

CALCULATED PROPERTIES

• Acid pKa: 12.16998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7755435
• LogD (pH = 7.4): 1.775537
• Log P: 1.7755436
• Molar Refractivity: 83.4809 cm^3
• Polarizability: 31.413488 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%