bis(4-methoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 229942
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: c1(c(sc(n1)N)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1sc(nc1c1ccc(cc1)OC)N
• InChI: InChI=1S/C17H16N2O2S/c1-20-13-7-3-11(4-8-13)15-16(22-17(18)19-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H2,18,19)
• InChIKey: VUQJYRXMLSGBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: bis(4-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4,5-Bis-(4-methoxy-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 24827-38-1
• MDL Number: MFCD02641119
• PubChem SID: 164285852
• PubChem CID: 1481725

CALCULATED PROPERTIES

• Acid pKa: 17.102922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.83708
• LogD (pH = 7.4): 3.8488746
• Log P: 3.8490272
• Molar Refractivity: 88.051 cm^3
• Polarizability: 36.193077 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.864

Product Information

• Purity: 95%