2-phenyl-2-(3-phenyloxiran-2-yl)-2,3-dihydro-1,3-benzothiazole

• ChemBase ID: 80235
• Molecular Formular: C21H17NOS
• Molecular Mass: 331.43078
• Monoisotopic Mass: 331.10308517
• SMILES: O1C(C2(c3ccccc3)Nc3ccccc3S2)C1c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1OC1C1(Sc2c(N1)cccc2)c1ccccc1
• InChI: InChI=1S/C21H17NOS/c1-3-9-15(10-4-1)19-20(23-19)21(16-11-5-2-6-12-16)22-17-13-7-8-14-18(17)24-21/h1-14,19-20,22H
• InChIKey: ZEUYIQIOKFNOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(3-phenyloxiran-2-yl)-2,3-dihydro-1,3-benzothiazole
• IUPAC Traditional name: 2-phenyl-2-(3-phenyloxiran-2-yl)-3H-1,3-benzothiazole
• Synonyms: 2-phenyl-2-(3-phenyloxiran-2-yl)-2,3-dihydro-1,3-benzothiazole

Database IDs

• MDL Number: MFCD00708182
• PubChem SID: 162067355
• PubChem CID: 2775934

CALCULATED PROPERTIES

• Acid pKa: 11.97848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.501547
• LogD (pH = 7.4): 5.5015364
• Log P: 5.5015473
• Molar Refractivity: 99.6746 cm^3
• Polarizability: 38.495697 Å^3
• Polar Surface Area: 24.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false