4-phenyl-1,3-benzothiazol-2-amine

• ChemBase ID: 123252
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: n1c(sc2c1c(c1ccccc1)ccc2)N
• Canonical SMILES: Nc1sc2c(n1)c(ccc2)c1ccccc1
• InChI: InChI=1S/C13H10N2S/c14-13-15-12-10(7-4-8-11(12)16-13)9-5-2-1-3-6-9/h1-8H,(H2,14,15)
• InChIKey: SIVSDUVSMURHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-phenyl-1,3-benzothiazol-2-amine
• Synonyms: 4-phenylbenzo[d]thiazol-2-amine

Database IDs

• PubChem SID: 162217605
• PubChem CID: 9991288

CALCULATED PROPERTIES

• Acid pKa: 16.328829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5957463
• LogD (pH = 7.4): 3.6157594
• Log P: 3.6160212
• Molar Refractivity: 66.4386 cm^3
• Polarizability: 27.804113 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true