4625462 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 49 50 16 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 21 22 22 23 23 24 25 26 26 27 27 28 28 29 18 20 8 9 6 7 10 16 19 18 21 8 30 31 9 32 33 34 35 36 37 11 12 13 38 14 39 15 40 15 41 16 42 18 22 23 24 25 21 26 27 24 43 25 44 45 46 28 47 29 48 29 49 50 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 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 49 50 4.6783 15.7619 13.7619 9.2619 4.6783 14.2619 14.2619 15.2619 15.2619 12.7619 12.2619 12.2619 11.2619 11.2619 10.7619 9.7619 6.2619 5.2619 8.2619 3.732 3.732 6.7619 6.7619 7.7619 7.7619 2.866 2.866 2 2 13.6793 14.3695 14.3695 13.6793 15.1542 15.8445 15.8445 15.1542 12.5719 12.5719 10.9519 10.9519 9.4519 6.4519 6.4519 8.0719 8.0719 2.866 2.866 1.4631 1.4631 1.1708 -0.5 -0.5 0.366 -0.4387 -1.366 0.366 -1.366 0.366 -0.5 0.366 -1.366 0.366 -1.366 -0.5 -0.5 0.366 0.366 0.366 0.866 -0.134 1.232 -0.5 1.232 -0.5 1.366 -0.634 0.866 -0.134 -1.5781 -1.9766 0.9766 0.5781 -1.9766 -1.5781 0.5781 0.9766 0.903 -1.903 0.903 -1.903 -1.0369 1.769 -1.0369 1.769 -1.0369 1.986 -1.254 1.176 -0.444 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 11 12 13 14 17 17 19 19 20 20 21 22 23 26 27 28 18 20 18 21 11 12 13 14 15 15 22 23 24 25 21 26 27 24 25 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000001600000003C60C100000000005801F400001E04000000000C08E1DE0630C1B3081408A4033463440083F0A0610A3848983C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholinophenyl)methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-morpholinyl)phenyl]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholin-4-ylphenyl)methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholin-4-ylphenyl)methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(4-morpholin-4-ylphenyl)methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl]-(4-morpholinobenzylidene)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21N3OS/c1-2-4-23-22(3-1)26-24(29-23)19-7-9-20(10-8-19)25-17-18-5-11-21(12-6-18)27-13-15-28-16-14-27/h1-12,17H,13-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SUBJVINREXWKSA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.14053348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)C=NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)C=NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.14053348 29 0 0 0 0 0 0 0 1 -1