4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-amine

• ChemBase ID: 26669
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: n1c(c(sc1N)CC)c1ccc(cc1)Cl
• Canonical SMILES: CCc1sc(nc1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C11H11ClN2S/c1-2-9-10(14-11(13)15-9)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14)
• InChIKey: OHRVZSIATXAKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Chlorophenyl)-5-ethyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD00519915
• PubChem SID: 160989976
• PubChem CID: 676926

CALCULATED PROPERTIES

• Acid pKa: 17.59097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1704097
• LogD (pH = 7.4): 4.214321
• Log P: 4.2149124
• Molar Refractivity: 64.5894 cm^3
• Polarizability: 25.64101 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false