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

• ChemBase ID: 231172
• Molecular Formular: C16H17ClN2O5S
• Molecular Mass: 384.83458
• Monoisotopic Mass: 384.05467033
• SMILES: N1(C(=O)S/C(=C/c2cc(c(cc2)OC)OC)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C/c2ccc(c(c2)OC)OC)/C1=O
• InChI: InChI=1S/C16H17ClN2O5S/c1-23-11-4-3-10(7-12(11)24-2)8-13-15(21)19(16(22)25-13)6-5-18-14(20)9-17/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)/b13-8+
• InChIKey: KGRVGVHSYXTHOG-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988560
• PubChem SID: 164287082
• PubChem CID: 2434877

CALCULATED PROPERTIES

• Acid pKa: 12.512609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.317499
• LogD (pH = 7.4): 1.3174962
• Log P: 1.3174992
• Molar Refractivity: 96.1909 cm^3
• Polarizability: 36.751156 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%