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

• ChemBase ID: 231863
• Molecular Formular: C14H12Cl2N2O3S
• Molecular Mass: 359.22768
• Monoisotopic Mass: 357.99456861
• SMILES: N1(C(=O)S/C(=C\c2c(Cl)cccc2)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)/C1=O
• InChI: InChI=1S/C14H12Cl2N2O3S/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: MMNJZTLOJQQFRT-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03983093
• PubChem SID: 164287773
• PubChem CID: 2367443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2368863
• LogD (pH = 7.4): 2.2368798
• Log P: 2.2368863
• Molar Refractivity: 88.0693 cm^3
• Polarizability: 33.58641 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.174939

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%