2-[3-(4-chlorophenyl)-5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),3,6,8,10-pentaen-4-yl]acetic acid

• ChemBase ID: 129908
• Molecular Formular: C17H11ClN2O2S
• Molecular Mass: 342.79944
• Monoisotopic Mass: 342.02297628
• SMILES: Clc1ccc(c2c(sc3nc4ccccc4n23)CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1sc2n(c1c1ccc(cc1)Cl)c1c(n2)cccc1
• InChI: InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
• InChIKey: PUYFLGQZLHVTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,6,8,10-pentaen-4-yl]acetic acid
• IUPAC Traditional name: tilomisole
• Synonyms: Tilomisole

Database IDs

• CAS Number: 58433-11-7
• PubChem SID: 162224194
• PubChem CID: 42747
• Chemspider ID: 38987
• KEGG ID: D06148
• Wikipedia Title: Tilomisole

CALCULATED PROPERTIES

• Acid pKa: 4.810212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1865716
• LogD (pH = 7.4): 1.4120617
• Log P: 3.6944914
• Molar Refractivity: 100.3783 cm^3
• Polarizability: 36.47268 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true