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

• ChemBase ID: 241392
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: n1c(scc1c1ccc(cc1)Cl)NCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)NCc1ccccc1
• InChI: InChI=1S/C16H13ClN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19)
• InChIKey: QQDAIBUEPKCZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21344-81-0
• MDL Number: MFCD02920958
• PubChem SID: 164297302
• PubChem CID: 746652

CALCULATED PROPERTIES

• Acid pKa: 14.743209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1495256
• LogD (pH = 7.4): 5.1506457
• Log P: 5.15066
• Molar Refractivity: 85.1151 cm^3
• Polarizability: 33.485023 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.301

Product Information

• Purity: 95%