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

• ChemBase ID: 272361
• Molecular Formular: C16H17ClN2O4S
• Molecular Mass: 368.83518
• Monoisotopic Mass: 368.05975571
• SMILES: N1(C(=O)S/C(=C/c2ccc(cc2)OCC)/C1=O)CCNC(=O)CCl
• Canonical SMILES: CCOc1ccc(cc1)/C=C\1/SC(=O)N(C1=O)CCNC(=O)CCl
• InChI: InChI=1S/C16H17ClN2O4S/c1-2-23-12-5-3-11(4-6-12)9-13-15(21)19(16(22)24-13)8-7-18-14(20)10-17/h3-6,9H,2,7-8,10H2,1H3,(H,18,20)
• InChIKey: RCHKUFUWOYBEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380663
• PubChem SID: 164328271
• PubChem CID: 50988021

CALCULATED PROPERTIES

• Acid pKa: 12.725712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8319783
• LogD (pH = 7.4): 1.8319765
• Log P: 1.8319783
• Molar Refractivity: 94.4763 cm^3
• Polarizability: 36.026913 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Product Information

• Purity: 95%