N-benzyl-4-(2-chlorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 247015
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: n1c(c2c(Cl)cccc2)csc1NCc1ccccc1
• Canonical SMILES: Clc1ccccc1c1csc(n1)NCc1ccccc1
• InChI: InChI=1S/C16H13ClN2S/c17-14-9-5-4-8-13(14)15-11-20-16(19-15)18-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,18,19)
• InChIKey: OQNIEFDEMLHYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(2-chlorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-(2-chlorophenyl)-1,3-thiazol-2-amine
• Synonyms: N-benzyl-4-(2-chlorophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06655379
• PubChem SID: 164302925
• PubChem CID: 4961997

CALCULATED PROPERTIES

• Acid pKa: 14.71186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.149672
• LogD (pH = 7.4): 5.1506476
• Log P: 5.15066
• Molar Refractivity: 85.1151 cm^3
• Polarizability: 33.50056 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.051

Product Information

• Purity: 95%