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

• ChemBase ID: 232366
• Molecular Formular: C16H12Cl2N2S
• Molecular Mass: 335.25088
• Monoisotopic Mass: 334.00982475
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1NCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1csc(n1)NCc1ccccc1
• InChI: InChI=1S/C16H12Cl2N2S/c17-12-6-7-13(14(18)8-12)15-10-21-16(20-15)19-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20)
• InChIKey: NQPMPMQIXYBZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
• Synonyms: Benzyl-[4-(2,4-dichloro-phenyl)-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD03137206
• PubChem SID: 164288276
• PubChem CID: 883407

CALCULATED PROPERTIES

• Acid pKa: 14.71201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.753716
• LogD (pH = 7.4): 5.7546926
• Log P: 5.754705
• Molar Refractivity: 89.9199 cm^3
• Polarizability: 35.357834 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.767

Product Information

• Purity: 95%