54858725 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 6 6 6 7 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 24 25 26 26 27 28 29 29 29 27 9 13 20 23 19 9 14 12 19 36 8 9 30 31 10 11 15 32 16 33 15 16 14 17 18 34 35 21 37 22 38 20 39 40 22 41 42 25 26 25 27 29 43 28 44 28 45 46 47 48 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 43 44 45 46 47 48 12.7619 4.6783 10.7619 9.7619 4.6783 8.2619 6.2619 6.7619 5.2619 6.2619 7.7619 7.7619 3.732 3.732 6.7619 8.2619 2.866 2.866 9.2619 9.7619 2 2 11.2619 11.2619 10.7619 12.2619 12.2619 12.7619 10.7619 6.8445 6.1542 5.6419 8.0719 6.4519 8.8819 7.9519 2.866 2.866 9.1793 9.8695 1.4631 1.4631 10.1419 12.5719 13.3819 10.2249 10.4519 11.2988 -4.3971 4.2018 -0.933 0.799 2.5924 -0.067 3.3971 2.5311 3.3971 1.6651 2.5311 0.799 3.8971 2.8971 0.799 1.6651 4.3971 2.3971 -0.067 -0.933 3.8971 2.8971 -1.799 -3.5311 -2.6651 -1.799 -3.5311 -2.6651 -4.3971 3.6092 4.0077 1.6651 3.068 0.2621 1.6651 -0.6039 5.0171 1.7771 -1.1451 -1.5436 4.2071 2.5871 -2.6651 -1.2621 -2.6651 -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 5 5 8 8 10 11 12 12 13 13 14 17 18 21 23 23 24 24 26 27 9 13 9 14 10 11 15 16 15 16 14 17 18 21 22 22 25 26 25 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5B39F873828E4D411F8E80790C0900E08200100000101001040020000020200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methyl-phenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloranyl-3-methyl-phenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methyl-phenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19ClN2O2S/c1-15-12-18(10-11-19(15)24)28-14-22(27)25-17-8-6-16(7-9-17)13-23-26-20-4-2-3-5-21(20)29-23/h2-12H,13-14H2,1H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OVCVBEFIANHDDM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 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=C(C=CC(=C1)OCC(=O)NC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OCC(=O)NC2=CC=C(C=C2)CC3=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 2021.05.07 422.0855767 29 0 0 0 0 0 0 0 1 -1