61702819 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 36 37 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 14 16 16 16 17 17 18 18 19 19 20 21 21 21 13 15 8 15 7 16 14 15 12 33 34 9 10 12 8 9 11 22 11 23 24 25 26 14 17 18 21 27 28 19 29 20 30 20 31 32 35 36 37 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 36 37 4.6783 6.2619 5.2619 4.6783 9.2619 7.7619 6.2619 6.7619 6.7619 8.2619 7.7619 8.2619 3.732 3.732 5.2619 4.7619 2.866 2.866 2 2 5.2619 6.4519 8.8819 8.0719 7.6793 8.3695 4.2869 4.2869 2.866 2.866 1.4631 1.4631 9.5719 9.5719 4.7249 5.5719 5.7988 2.3052 1.5005 -0.2315 0.6958 -1.9636 -1.0976 -0.2315 0.6345 -1.0976 -0.2315 0.6345 -1.9636 2.0005 1.0005 1.5005 -1.0976 2.5005 0.5005 2.0005 1.0005 -1.9636 -1.6345 -0.2315 1.1714 -2.1756 -2.5742 -0.699 -1.4961 3.1205 -0.1195 2.3105 0.6905 -2.5005 -1.4266 -2.2736 -2.5005 -1.6536 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 7 8 10 13 13 14 17 18 19 13 15 14 15 9 10 8 9 11 11 14 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 331 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CE1DE0632C7B2481408A4032462440083F8A0612A384898BC36EC980D26A2E4B19B8E382AE4C0114AE807B0D0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzothiazol-2-yloxy)-3-ethoxy-phenyl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzothiazol-2-yloxy)-3-ethoxy-phenyl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzothiazol-2-yloxy)-3-ethoxy-benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N2O2S/c1-2-19-14-9-11(10-17)7-8-13(14)20-16-18-12-5-3-4-6-15(12)21-16/h3-9H,2,10,17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FREMGOVPZXDCNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)CN)OC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)CN)OC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.09324893 21 0 0 0 0 0 0 0 1 -1