28934996 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 16 8 8 7 6 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 2 2 3 4 4 5 5 5 5 6 6 6 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 7 9 11 20 8 7 10 7 8 22 23 8 11 12 10 13 14 15 16 24 18 25 19 26 17 27 17 28 29 19 30 31 21 32 33 34 35 36 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 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 36 4.6783 7.7619 6.2619 4.6783 6.2619 7.7619 5.2619 6.7619 3.732 3.732 8.2619 8.2619 2.866 2.866 9.2619 9.2619 9.7619 2 2 8.2619 7.7619 6.8445 6.1542 7.9519 2.866 2.866 9.5719 9.5719 10.3819 1.4631 1.4631 8.7368 8.7368 7.2249 7.4519 8.2988 2.4698 -0.933 -0.067 0.8603 1.6651 0.799 1.6651 0.799 2.1651 1.1651 -0.067 1.6651 2.6651 0.6651 -0.067 1.6651 0.799 2.1651 1.1651 -1.799 -2.6651 1.8771 2.2756 2.202 3.2851 0.0451 -0.6039 2.202 0.799 2.4751 0.8551 -2.1976 -1.4005 -2.3551 -3.202 -2.9751 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 9 9 10 11 12 13 14 15 16 18 7 9 7 10 11 12 10 13 14 15 16 18 19 17 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408AC03A472440083F8A0652A3848983D366CD80C26BEE4B59B863968E4E011E8E98798D8A28E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(2-ethoxyphenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(2-ethoxyphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(2-ethoxyphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(2-ethoxyphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(2-ethoxyphenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-o-phenetyl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15NO2S/c1-2-20-15-9-5-3-7-12(15)14(19)11-17-18-13-8-4-6-10-16(13)21-17/h3-10H,2,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DNJPEDPNVCMNSG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)CC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.08234989 21 0 0 0 0 0 0 0 1 -1