66911330 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 38 39 40 41 42 16 8 8 7 6 6 6 6 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 1 1 2 2 3 3 4 4 5 5 5 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 6 10 7 14 8 25 6 11 6 9 12 8 13 9 26 11 16 17 13 27 28 15 29 30 20 21 18 31 19 32 19 33 34 22 35 23 36 24 37 24 38 39 40 41 42 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 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 36 37 38 39 40 41 42 4.6783 9.2619 8.2619 4.6783 6.2619 5.2619 8.2619 7.7619 6.7619 3.732 3.732 6.7619 7.7619 9.7619 10.7619 2.866 2.866 2 2 11.2619 11.2619 12.2619 12.2619 12.7619 7.7619 6.4519 6.4519 8.0719 9.1793 9.8695 2.866 2.866 1.4631 1.4631 10.9519 10.9519 12.5719 12.5719 13.3819 8.2988 7.4519 7.2249 0.3717 -0.433 1.299 -1.2377 -0.433 -0.433 -0.433 0.433 0.433 0.067 -0.933 -1.299 -1.299 -1.299 -1.299 0.567 -1.433 0.067 -0.933 -0.433 -2.1651 -0.433 -2.1651 -1.299 2.1651 0.9699 -1.836 -1.836 -1.5111 -1.9096 1.187 -2.053 0.377 -1.243 0.1039 -2.702 0.1039 -2.702 -1.299 2.4751 2.702 1.8551 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 7 8 10 10 11 12 15 15 16 17 18 20 21 22 23 6 10 6 11 9 12 8 13 9 11 16 17 13 20 21 18 19 19 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE807B0D0320E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzyloxy-3-methoxy-phenyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxy-4-phenylmethoxy-phenyl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzoxy-3-methoxy-phenyl)-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17NO2S/c1-23-19-13-16(21-22-17-9-5-6-10-20(17)25-21)11-12-18(19)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUHRMEWIRLJODR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.09799996 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.09799996 25 0 0 0 0 0 0 0 1 -1