N-[(2,4-dichlorophenyl)methyl]-6-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 244795
• Molecular Formular: C15H12Cl2N2OS
• Molecular Mass: 339.23958
• Monoisotopic Mass: 338.00473937
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2N2OS/c1-20-11-4-5-13-14(7-11)21-15(19-13)18-8-9-2-3-10(16)6-12(9)17/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: BQFYLIIPXKXSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-6-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-6-methoxy-1,3-benzothiazol-2-amine
• Synonyms: N-(2,4-dichlorobenzyl)-6-methoxy-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 16763-13-6
• MDL Number: MFCD05263589
• PubChem SID: 164300705
• PubChem CID: 2119272

CALCULATED PROPERTIES

• Acid pKa: 14.53108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.040363
• LogD (pH = 7.4): 5.045327
• Log P: 5.045391
• Molar Refractivity: 87.4812 cm^3
• Polarizability: 34.438576 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.805

Product Information

• Purity: 95%