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

• ChemBase ID: 36571
• Molecular Formular: C11H9ClN2O2S2
• Molecular Mass: 300.78436
• Monoisotopic Mass: 299.97939722
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(Cl)ccc1)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1cccc(c1)Cl
• InChI: InChI=1S/C11H9ClN2O2S2/c12-6-2-1-3-7(4-6)13-9(15)5-8-10(16)14-11(17)18-8/h1-4,8H,5H2,(H,13,15)(H,14,16,17)
• InChIKey: NCJQGCLPWORYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027846
• PubChem SID: 160999878
• PubChem CID: 25220254

CALCULATED PROPERTIES

• Acid pKa: 5.7451077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.390415
• LogD (pH = 7.4): 1.531165
• Log P: 2.5685499
• Molar Refractivity: 75.5997 cm^3
• Polarizability: 28.918613 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