54858721 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 6 6 6 7 7 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 9 12 22 23 21 9 13 14 21 37 8 9 29 30 10 11 15 31 16 32 13 17 18 15 16 33 34 19 35 20 36 20 38 39 22 40 41 24 25 26 42 27 43 28 44 28 45 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 12.7619 4.6783 10.7619 9.7619 4.6783 8.2619 6.2619 6.7619 5.2619 6.2619 7.7619 3.732 3.732 7.7619 6.7619 8.2619 2.866 2.866 2 2 9.2619 9.7619 11.2619 12.2619 10.7619 12.7619 11.2619 12.2619 6.8445 6.1542 5.6419 8.0719 6.4519 8.8819 2.866 2.866 7.9519 1.4631 1.4631 9.1793 9.8695 12.5719 10.1419 13.3819 10.9519 -4.3971 4.2018 -0.933 0.799 2.5924 -0.067 3.3971 2.5311 3.3971 1.6651 2.5311 3.8971 2.8971 0.799 0.799 1.6651 4.3971 2.3971 3.8971 2.8971 -0.067 -0.933 -1.799 -1.799 -2.6651 -2.6651 -3.5311 -3.5311 3.6092 4.0077 1.6651 3.068 0.2621 1.6651 5.0171 1.7771 -0.6039 4.2071 2.5871 -1.1451 -1.5436 -1.2621 -2.6651 -2.6651 -4.068 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 14 14 17 18 19 23 23 24 25 26 27 9 12 9 13 10 11 15 16 13 17 18 15 16 19 20 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 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 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2230C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5B39F873828E4D411F8E80790C0800E08200000000001001040000000000200000000000000 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-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)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-chloranylphenoxy)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-chlorophenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17ClN2O2S/c23-16-7-11-18(12-8-16)27-14-21(26)24-17-9-5-15(6-10-17)13-22-25-19-3-1-2-4-20(19)28-22/h1-12H,13-14H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZQOZOHVWLMFMNC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 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 C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)NC(=O)COC4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)NC(=O)COC4=CC=C(C=C4)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