N-(2,4-dichlorophenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36578
• Molecular Formular: C11H8Cl2N2O2S2
• Molecular Mass: 335.22942
• Monoisotopic Mass: 333.94042487
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(cc(cc1)Cl)Cl)S
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H8Cl2N2O2S2/c12-5-1-2-7(6(13)3-5)14-9(16)4-8-10(17)15-11(18)19-8/h1-3,8H,4H2,(H,14,16)(H,15,17,18)
• InChIKey: BSRCVEJKXNEALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(2,4-Dichlorophenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027853
• PubChem SID: 160999885
• PubChem CID: 25220261

CALCULATED PROPERTIES

• Acid pKa: 5.6806545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.972696
• LogD (pH = 7.4): 2.1222374
• Log P: 3.1725945
• Molar Refractivity: 80.4045 cm^3
• Polarizability: 30.864233 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false