bis(2-chlorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 229941
• Molecular Formular: C15H10Cl2N2S
• Molecular Mass: 321.2243
• Monoisotopic Mass: 319.99417469
• SMILES: c1(c(sc(n1)N)c1c(Cl)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Nc1nc(c(s1)c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C15H10Cl2N2S/c16-11-7-3-1-5-9(11)13-14(20-15(18)19-13)10-6-2-4-8-12(10)17/h1-8H,(H2,18,19)
• InChIKey: OKEZTKMCIMHKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655000
• PubChem SID: 164285851
• PubChem CID: 2382933

CALCULATED PROPERTIES

• Acid pKa: 16.780933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3658442
• LogD (pH = 7.4): 5.372375
• Log P: 5.372459
• Molar Refractivity: 84.7342 cm^3
• Polarizability: 34.890076 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 4.763

Product Information

• Purity: 95%