5-(1,3-benzothiazol-2-yl)-2,4-dichloroaniline

• ChemBase ID: 122345
• Molecular Formular: C13H8Cl2N2S
• Molecular Mass: 295.18702
• Monoisotopic Mass: 293.97852463
• SMILES: c1(c2c(cc(c(c2)N)Cl)Cl)nc2c(s1)cccc2
• Canonical SMILES: Clc1cc(Cl)c(cc1c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C13H8Cl2N2S/c14-8-6-9(15)10(16)5-7(8)13-17-11-3-1-2-4-12(11)18-13/h1-6H,16H2
• InChIKey: ZPHLSRIYUGISTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)-2,4-dichloroaniline
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)-2,4-dichloroaniline
• Synonyms: 5-(benzo[d]thiazol-2-yl)-2,4-dichloroaniline

Database IDs

• PubChem SID: 162216698
• PubChem CID: 951765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5172534
• LogD (pH = 7.4): 4.5174036
• Log P: 4.5174055
• Molar Refractivity: 86.5403 cm^3
• Polarizability: 30.778898 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true