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

• ChemBase ID: 36574
• Molecular Formular: C12H11ClN2O2S2
• Molecular Mass: 314.81094
• Monoisotopic Mass: 313.99504728
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(c(Cl)ccc1)C)S
• Canonical SMILES: Cc1c(NC(=O)CC2SC(=NC2=O)S)cccc1Cl
• InChI: InChI=1S/C12H11ClN2O2S2/c1-6-7(13)3-2-4-8(6)14-10(16)5-9-11(17)15-12(18)19-9/h2-4,9H,5H2,1H3,(H,14,16)(H,15,17,18)
• InChIKey: REVJUYPUAWWLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027849
• PubChem SID: 160999881
• PubChem CID: 25220257

CALCULATED PROPERTIES

• Acid pKa: 5.80498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.922397
• LogD (pH = 7.4): 2.0579758
• Log P: 3.0819712
• Molar Refractivity: 80.6409 cm^3
• Polarizability: 30.674648 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