3662484 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 9 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 18 20 20 21 21 22 23 23 23 24 25 25 26 26 27 28 28 28 14 8 11 18 20 19 8 12 9 19 32 8 10 13 10 14 29 12 16 17 15 30 15 31 21 33 22 34 19 35 36 24 25 22 37 38 24 26 28 39 27 40 27 41 42 43 44 45 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 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 9.2619 4.6783 7.7619 6.7619 4.6783 8.2619 6.2619 5.2619 7.7619 6.7619 3.732 3.732 6.7619 8.2619 7.7619 2.866 2.866 8.2619 7.7619 8.2619 2 2 9.7619 9.2619 7.7619 9.2619 8.2619 10.7619 6.4519 6.4519 8.0719 8.8819 2.866 2.866 8.7368 8.7368 1.4631 1.4631 9.5719 7.1419 9.5719 7.9519 10.7619 11.3819 10.7619 -2.9641 -2.1594 1.366 -0.366 -3.7688 -1.232 -2.9641 -2.9641 -2.0981 -2.0981 -2.4641 -3.4641 -3.8301 -2.9641 -3.8301 -1.9641 -3.9641 0.5 -0.366 2.232 -2.4641 -3.4641 3.0981 2.232 3.0981 3.9641 3.9641 3.0981 -1.5611 -4.3671 -4.3671 -1.232 -1.3441 -4.5841 0.1015 0.8985 -2.1541 -3.7741 1.6951 3.0981 4.501 4.501 2.4781 3.0981 3.7181 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 7 7 9 9 11 11 12 13 14 16 17 20 20 21 23 23 25 26 8 11 8 12 10 13 10 14 12 16 17 15 15 21 22 24 25 22 24 26 27 27 0 Compound Canonicalized 5 2011.04.04 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 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5B39FC73828E4D411F8E80790C0100E04000140000001100800028000000220000000000000 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-methylphenoxy)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-methylphenoxy)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-methylphenoxy)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-methylphenoxy)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-methylphenoxy)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-methylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17ClN2O2S/c1-14-5-4-6-16(11-14)27-13-21(26)24-19-12-15(9-10-17(19)23)22-25-18-7-2-3-8-20(18)28-22/h2-12H,13H2,1H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KOWXRLUYLHFTPV-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=CC(=CC=C1)OCC(=O)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl 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 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