66557724 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 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 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 8 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 27 28 28 28 26 9 10 19 20 18 8 18 31 9 11 8 9 12 13 11 16 17 14 29 15 30 15 32 33 21 34 22 35 19 36 37 24 25 22 38 39 26 27 28 26 40 27 41 42 43 44 45 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 38 39 40 41 42 43 44 45 3.7619 4.6783 6.7619 7.7619 6.2619 4.6783 6.2619 6.7619 5.2619 3.732 3.732 6.7619 7.7619 7.7619 8.2619 2.866 2.866 6.7619 6.2619 6.2619 2 2 5.2619 5.2619 6.7619 4.7619 6.2619 4.7619 6.4519 8.0719 5.6419 8.0719 8.8819 2.866 2.866 5.7869 5.7869 1.4631 1.4631 4.9519 7.3819 6.5719 4.2249 4.4519 5.2988 -2.6651 4.2018 -0.933 0.799 1.6651 2.5924 3.3971 2.5311 3.3971 3.8971 2.8971 4.2631 2.5311 4.2631 3.3971 4.3971 2.3971 0.799 -0.067 -1.799 3.8971 2.8971 -3.5311 -1.799 -2.6651 -2.6651 -3.5311 -4.3971 4.8001 1.9942 1.6651 4.8001 3.3971 5.0171 1.7771 0.3315 -0.4655 4.2071 2.5871 -1.2621 -2.6651 -4.068 -4.0871 -4.934 -4.7071 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 8 10 10 11 12 13 14 16 17 20 20 21 23 23 24 25 9 10 9 11 8 12 13 11 16 17 14 15 15 21 22 24 25 22 26 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 537 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 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5F39F873828E4D411F8E80790C0000E20000001000301004000000200060200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-methyl-phenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloranyl-4-methyl-phenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chloro-4-methyl-phenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17ClN2O2S/c1-14-10-11-15(12-17(14)23)27-13-21(26)24-18-7-3-2-6-16(18)22-25-19-8-4-5-9-20(19)28-22/h2-12H,13H2,1H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZEZBRHGWWMGRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.0699267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17ClN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)OCC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4S3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)OCC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4S3)Cl 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 2021.05.07 408.0699267 28 0 0 0 0 0 0 0 1 -1