4,7-dibromo-2-phenyl-1,3-benzothiazole

• ChemBase ID: 294594
• Molecular Formular: C13H7Br2NS
• Molecular Mass: 369.07438
• Monoisotopic Mass: 366.86659423
• SMILES: Brc1c2sc(c3ccccc3)nc2c(Br)cc1
• Canonical SMILES: Brc1ccc(c2c1sc(n2)c1ccccc1)Br
• InChI: InChI=1S/C13H7Br2NS/c14-9-6-7-10(15)12-11(9)16-13(17-12)8-4-2-1-3-5-8/h1-7H
• InChIKey: GRDUECATKOOADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dibromo-2-phenyl-1,3-benzothiazole
• IUPAC Traditional name: 4,7-dibromo-2-phenyl-1,3-benzothiazole
• Synonyms: 4,7-Dibromo-2-phenylbenzo[d]thiazole

Database IDs

• PubChem SID: 180680125
• PubChem CID: 72183425

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.67573
• LogD (pH = 7.4): 5.675747
• Log P: 5.6757474
• Molar Refractivity: 87.4759 cm^3
• Polarizability: 31.416523 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Product Information

• Purity: 95+%