53495042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 21 21 21 7 15 14 15 10 21 5 14 15 7 8 9 22 23 10 24 12 25 13 14 16 17 13 26 27 18 28 19 29 20 30 20 31 32 33 34 35 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 4.5981 5.4071 2 4.0981 3.7891 3.732 3.732 2.866 4.5981 2.866 5.6859 4.5981 3.732 5.0981 4.5981 5.2791 6.6804 5.8669 7.2682 6.8614 2 3.52 3.1215 2.3291 5.135 5.135 3.732 4.6625 6.9326 5.6147 7.8848 7.2259 1.38 2 2.62 -0.2852 1.3026 -3.7852 2.2536 1.3026 -1.7852 -0.7852 -2.2852 -2.2852 -3.2852 3.0626 -3.2852 -3.7852 2.2536 0.7148 3.9762 2.9581 4.7852 3.7671 4.6807 -4.7852 -0.2026 -0.8929 -1.9752 -1.9752 -3.5952 -4.4052 4.041 2.3917 5.3516 3.7023 5.1823 -4.7852 -5.4052 -4.7852 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 6 6 8 9 10 11 11 12 16 17 18 19 14 15 5 14 15 8 9 10 12 13 16 17 13 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 313 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B300040000000000000000000000000016000000030600000000000000001D000001E04080000000C0485DA02B20680000448AA02217210009208006C20101A8821260CD80C26B2A4B51B88312064C81108A98798C8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-methoxyphenyl)methylthio]-5-phenyl-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(m-anisylthio)-5-phenyl-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2O2S/c1-19-14-9-5-6-12(10-14)11-21-16-18-17-15(20-16)13-7-3-2-4-8-13/h2-10H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBVALBXLDLVQCD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.07759887 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CSC2=NN=C(O2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CSC2=NN=C(O2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.07759887 21 0 0 0 0 0 0 0 1 -1