2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole

• ChemBase ID: 4667
• Molecular Formular: C17H13FN2O4S
• Molecular Mass: 360.3595232
• Monoisotopic Mass: 360.05800613
• SMILES: C1Oc2c(cc(c3nnc(SCc4ccc(c(F)c4)OC)o3)cc2)O1
• Canonical SMILES: COc1ccc(cc1F)CSc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
• InChIKey: TUTZKAQTSPMEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

Database IDs

• PubChem SID: 160968099; 99443485
• PubChem CID: 2079916

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5208821
• LogD (pH = 7.4): 3.5208821
• Log P: 3.5208821
• Molar Refractivity: 101.4257 cm^3
• Polarizability: 34.946594 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.34
• LOG S: -3.58
• Solubility (Water): 9.52e-02 g/l

DETAILS

DrugBank - DB07014

Drug information: experimental