30308550 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 9 10 10 10 11 11 12 12 12 13 14 14 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 16 15 19 7 14 8 8 11 36 15 20 8 9 10 30 31 32 33 34 35 13 16 13 15 17 37 21 22 18 18 38 39 20 23 24 25 40 26 41 27 42 28 43 29 44 29 45 28 46 47 48 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 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 46 47 48 9.2619 4.6783 8.7619 6.7619 8.2619 4.6783 8.2619 7.7619 7.3958 9.1279 7.7619 6.2619 6.7619 8.2619 5.2619 8.2619 6.7619 7.7619 3.732 3.732 8.7619 7.2619 2.866 2.866 8.2619 6.7619 2 2 7.2619 7.7058 6.8589 7.0858 8.8179 9.6648 9.4379 8.8819 6.4519 6.4519 8.0719 9.3819 6.9519 2.866 2.866 8.5719 6.1419 1.4631 1.4631 6.9519 -2.9641 -2.1594 1.366 -0.366 -1.232 -3.7688 0.5 -0.366 1 0 -2.0981 -2.9641 -2.0981 2.232 -2.9641 -2.9641 -3.8301 -3.8301 -2.4641 -3.4641 3.0981 2.232 -1.9641 -3.9641 3.9641 3.0981 -2.4641 -3.4641 3.9641 1.5369 1.31 0.4631 -0.5369 -0.31 0.5369 -1.232 -1.5611 -4.3671 -4.3671 3.0981 1.6951 -1.3441 -4.5841 4.501 3.0981 -2.1541 -3.7741 4.501 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 11 11 12 12 14 14 16 17 19 19 20 21 22 23 24 25 26 27 15 19 15 20 13 16 13 17 21 22 18 18 20 23 24 25 26 27 28 29 29 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 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 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C4E81DE2032C7B2C81408AC032572540283F8A0612F3848983D766E980E26A2E5B39FC73828E4D411F8E80790C0000E04000040000001100800008000000220000000000000 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-methyl-2-phenoxy-propanamide 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-methyl-2-phenoxypropanamide 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-methyl-2-phenoxypropanamide 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-methyl-2-phenoxypropanamide 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-methyl-2-phenoxy-propanamide 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-methyl-2-phenoxy-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19ClN2O2S/c1-23(2,28-16-8-4-3-5-9-16)22(27)26-19-14-15(12-13-17(19)24)21-25-18-10-6-7-11-20(18)29-21/h3-14H,1-2H3,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PVVWBSQIAZWYOS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 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 CC(C)(C(=O)NC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)Cl)OC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)Cl)OC4=CC=CC=C4 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