2-(1,3-benzothiazole-2-carbonyl)-1,3-benzothiazole

• ChemBase ID: 70444
• Molecular Formular: C15H8N2OS2
• Molecular Mass: 296.36682
• Monoisotopic Mass: 296.00780489
• SMILES: C(=O)(c1sc2c(n1)cccc2)c1sc2c(n1)cccc2
• Canonical SMILES: O=C(c1nc2c(s1)cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H8N2OS2/c18-13(14-16-9-5-1-3-7-11(9)19-14)15-17-10-6-2-4-8-12(10)20-15/h1-8H
• InChIKey: QLMKKZCKMXLQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazole-2-carbonyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1,3-benzothiazole-2-carbonyl)-1,3-benzothiazole
• Synonyms: Bis(benzo[d]thiazol-2-yl)methanone

Database IDs

• CAS Number: 4464-60-2
• MDL Number: MFCD09836630
• PubChem SID: 162036160
• PubChem CID: 622746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.468139
• LogD (pH = 7.4): 4.4681406
• Log P: 4.4681406
• Molar Refractivity: 77.7293 cm^3
• Polarizability: 32.623043 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%