4-chloro-1,3-benzothiazole-2,6-diamine

• ChemBase ID: 123040
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: n1c2c(sc1N)cc(cc2Cl)N
• Canonical SMILES: Nc1cc(Cl)c2c(c1)sc(n2)N
• InChI: InChI=1S/C7H6ClN3S/c8-4-1-3(9)2-5-6(4)11-7(10)12-5/h1-2H,9H2,(H2,10,11)
• InChIKey: LKBJRMULGBIBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-benzothiazole-2,6-diamine
• IUPAC Traditional name: 4-chloro-1,3-benzothiazole-2,6-diamine
• Synonyms: 4-chlorobenzo[d]thiazole-2,6-diamine

Database IDs

• PubChem SID: 162217393
• PubChem CID: 19044910

CALCULATED PROPERTIES

• Acid pKa: 16.721504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7146804
• LogD (pH = 7.4): 1.743533
• Log P: 1.7439145
• Molar Refractivity: 50.8076 cm^3
• Polarizability: 19.781973 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true