2-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetamide

• ChemBase ID: 123885
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: c1(c(nc(s1)N)c1ccc(cc1)Cl)CC(=O)N
• Canonical SMILES: NC(=O)Cc1sc(nc1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C11H10ClN3OS/c12-7-3-1-6(2-4-7)10-8(5-9(13)16)17-11(14)15-10/h1-4H,5H2,(H2,13,16)(H2,14,15)
• InChIKey: QBWQKMHVYKOIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetamide
• IUPAC Traditional name: 2-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetamide
• Synonyms: 2-(2-amino-4-(4-chlorophenyl)thiazol-5-yl)acetamide

Database IDs

• PubChem SID: 162218238
• PubChem CID: 12559822

CALCULATED PROPERTIES

• Acid pKa: 15.128783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0798767
• LogD (pH = 7.4): 2.0876284
• Log P: 2.087728
• Molar Refractivity: 67.923 cm^3
• Polarizability: 26.953478 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true