4-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 232046
• Molecular Formular: C17H14Cl2N2OS
• Molecular Mass: 365.27686
• Monoisotopic Mass: 364.02038944
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNc1scc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H14Cl2N2OS/c1-22-16-5-3-2-4-11(16)9-20-17-21-15(10-23-17)13-7-6-12(18)8-14(13)19/h2-8,10H,9H2,1H3,(H,20,21)
• InChIKey: UVPVVAQZGIBUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: [4-(2,4-Dichloro-phenyl)-thiazol-2-yl]-(2-methoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD03988192
• PubChem SID: 164287956
• PubChem CID: 2433131

CALCULATED PROPERTIES

• Acid pKa: 14.608244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.596046
• LogD (pH = 7.4): 5.597021
• Log P: 5.5970335
• Molar Refractivity: 96.3831 cm^3
• Polarizability: 37.88106 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.686

Product Information

• Purity: 95%