diethyl {[4-(1,3-benzothiazol-2-yl)phenyl]methyl}phosphonate

• ChemBase ID: 127477
• Molecular Formular: C18H20NO3PS
• Molecular Mass: 361.395061
• Monoisotopic Mass: 361.09015114
• SMILES: O=P(OCC)(OCC)Cc1ccc(c2nc3ccccc3s2)cc1
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)c1nc2c(s1)cccc2)OCC
• InChI: InChI=1S/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3
• InChIKey: FVYRUSCZCWSFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[4-(1,3-benzothiazol-2-yl)phenyl]methyl}phosphonate
• IUPAC Traditional name: fostedil
• Synonyms: Fostedil

Database IDs

• CAS Number: 75889-62-2
• PubChem SID: 162221796
• PubChem CID: 53421
• CHEMBL: 39516
• Chemspider ID: 48253
• KEGG ID: D04260
• Unique Ingredient Identifier: D41WS786UL
• Wikipedia Title: Fostedil

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.483979
• LogD (pH = 7.4): 4.4841223
• Log P: 4.484124
• Molar Refractivity: 106.5485 cm^3
• Polarizability: 39.760353 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled