5-(benzyloxy)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 161703
• Molecular Formular: C20H15NO2S
• Molecular Mass: 333.4036
• Monoisotopic Mass: 333.08234973
• SMILES: S1c2c(C(=O)Nc3c1cc(cc3)OCc1ccccc1)cccc2
• Canonical SMILES: O=C1Nc2ccc(cc2Sc2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C20H15NO2S/c22-20-16-8-4-5-9-18(16)24-19-12-15(10-11-17(19)21-20)23-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,21,22)
• InChIKey: ILEHOLFZCSNFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 5-(benzyloxy)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 7-(Phenylmethoxy)-dibenzo[b,f][1,4]thiazepin-11(10H)-one; 7-Benzyloxy-10,11-dihydrodibenzo[b,f[[1,4]thiazepin-11-one

Database IDs

• CAS Number: 329217-07-4
• PubChem SID: 162255838
• PubChem CID: 10568647

CALCULATED PROPERTIES

• Acid pKa: 10.616677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.847433
• LogD (pH = 7.4): 4.8471856
• Log P: 4.847436
• Molar Refractivity: 99.2934 cm^3
• Polarizability: 37.36685 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid