58191906 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 16 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 4 5 5 5 6 7 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 8 11 6 13 8 12 7 8 9 6 7 14 10 25 10 26 27 12 16 17 15 28 29 30 31 32 20 21 18 33 19 34 19 37 38 22 35 23 36 24 39 24 40 41 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 4.6783 9.2619 4.6783 6.2619 7.7619 8.2619 6.7619 5.2619 6.7619 7.7619 3.732 3.732 9.7619 8.2619 10.7619 2.866 2.866 2 2 11.2619 11.2619 12.2619 12.2619 12.7619 6.4519 6.4519 8.0719 9.1793 9.8695 8.7988 8.5719 7.7249 2.866 2.866 10.9519 10.9519 1.4631 1.4631 12.5719 12.5719 13.3819 0.8047 0 -0.8047 -0 0.866 -0 0.866 -0 -0.866 -0.866 0.5 -0.5 -0.866 1.732 -0.866 1 -1 0.5 -0.5 0 -1.732 0 -1.732 -0.866 1.403 -1.403 -1.403 -1.0781 -1.4766 1.422 2.269 2.042 1.62 -1.62 0.5369 -2.269 0.81 -0.81 0.5369 -2.269 -0.866 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 5 6 9 11 11 12 15 15 16 17 18 20 21 22 23 8 11 8 12 7 9 6 7 10 10 12 16 17 20 21 18 19 19 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 397 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A20004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E80790D0620E20000200000801004000040000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-benzyloxy-3-methyl-phenyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methyl-4-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methyl-4-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methyl-4-phenylmethoxyphenyl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methyl-4-phenylmethoxy-phenyl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-benzoxy-3-methyl-phenyl)-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17NOS/c1-15-13-17(21-22-18-9-5-6-10-20(18)24-21)11-12-19(15)23-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATLRYEGTYXNWFA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.10308534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=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 2021.05.07 50.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.10308534 24 0 0 0 0 0 0 0 1 -1