2-[(4-aminophenyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 36140
• Molecular Formular: C17H13Cl2N3OS2
• Molecular Mass: 410.34062
• Monoisotopic Mass: 408.98770941
• SMILES: c1(scc(n1)c1c(cc(cc1)Cl)Cl)NC(=O)CSc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1scc(n1)c1ccc(cc1Cl)Cl)CSc1ccc(cc1)N
• InChI: InChI=1S/C17H13Cl2N3OS2/c18-10-1-6-13(14(19)7-10)15-8-25-17(21-15)22-16(23)9-24-12-4-2-11(20)3-5-12/h1-8H,9,20H2,(H,21,22,23)
• InChIKey: SHSVIMPWCGAGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD09589070
• PubChem SID: 160999447
• PubChem CID: 22775581

CALCULATED PROPERTIES

• Acid pKa: 10.640833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.938196
• LogD (pH = 7.4): 4.957208
• Log P: 4.957696
• Molar Refractivity: 107.0823 cm^3
• Polarizability: 41.484825 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false