24106147 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 43 44 45 46 47 48 17 16 8 8 7 7 6 6 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 19 20 21 22 22 22 24 24 25 25 26 26 26 27 27 27 28 28 29 19 8 11 13 22 23 9 23 35 8 12 8 10 16 10 19 30 12 24 25 17 18 18 20 26 17 20 27 21 31 32 33 21 34 36 23 37 38 28 39 29 40 41 42 43 44 45 46 29 47 48 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 43 44 45 46 47 48 9.2619 4.6783 7.7619 6.7619 8.2619 4.6783 6.2619 5.2619 7.7619 6.7619 3.732 3.732 8.2619 8.2619 9.7619 6.7619 9.2619 7.7619 8.2619 9.2619 7.7619 8.2619 7.7619 2.866 2.866 7.7619 10.7619 2 2 6.4519 6.4519 9.5719 7.1419 9.5719 8.8819 8.0719 8.7368 8.7368 2.866 2.866 8.2988 7.4519 7.2249 10.7619 11.3819 10.7619 1.4631 1.4631 -3.3971 -2.5924 0.933 -0.799 -1.6651 -4.2018 -3.3971 -3.3971 -2.5311 -2.5311 -2.8971 -3.8971 1.799 3.5311 2.6651 -4.2631 1.799 2.6651 -3.3971 3.5311 -4.2631 0.067 -0.799 -2.3971 -4.3971 4.3971 2.6651 -2.8971 -3.8971 -1.9942 -4.8001 1.2621 2.6651 4.068 -1.6651 -4.8001 -0.3315 0.4655 -1.7771 -5.0171 4.7071 4.934 4.0871 2.0451 2.6651 3.2851 -2.5871 -4.2071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 9 9 11 11 12 13 13 14 14 15 15 16 19 24 25 28 8 11 8 12 10 16 10 19 12 24 25 17 18 18 20 17 20 21 21 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 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 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 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5B39FC73828E4D411F8E80790C0500E04000340000001100800068000000220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(1,3-benzothiazol-2-yl)-2-chloro-phenyl]-2-(3,5-dimethylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(1,3-benzothiazol-2-yl)-2-chloranyl-phenyl]-2-(3,5-dimethylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(1,3-benzothiazol-2-yl)-2-chloro-phenyl]-2-(3,5-dimethylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19ClN2O2S/c1-14-9-15(2)11-17(10-14)28-13-22(27)25-20-12-16(7-8-18(20)24)23-26-19-5-3-4-6-21(19)29-23/h3-12H,13H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GPTFKBKXBNOHCY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.0855767 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19ClN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)OCC(=O)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)OCC(=O)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.0855767 29 0 0 0 0 0 0 0 1 -1