4211080 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 16 8 7 7 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 17 18 18 19 19 20 20 21 15 16 7 8 5 6 9 15 17 7 22 23 8 24 25 26 27 28 29 10 11 13 30 14 31 13 14 15 32 33 17 18 19 20 34 21 35 21 36 37 1 1 1 1 1 1 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 2 2 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 4.6783 11.2619 9.2619 4.6783 9.7619 9.7619 10.7619 10.7619 8.2619 7.7619 7.7619 6.2619 6.7619 6.7619 5.2619 3.732 3.732 2.866 2.866 2 2 9.1793 9.8695 9.8695 9.1793 10.6542 11.3445 11.3445 10.6542 8.0719 8.0719 6.4519 6.4519 2.866 2.866 1.4631 1.4631 0.8047 0 0 -0.8047 -0.866 0.866 -0.866 0.866 -0 0.866 -0.866 -0 0.866 -0.866 -0 0.5 -0.5 1 -1 0.5 -0.5 -1.0781 -1.4766 1.4766 1.0781 -1.4766 -1.0781 1.0781 1.4766 1.403 -1.403 1.403 -1.403 1.62 -1.62 0.81 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 9 9 10 11 12 12 16 16 17 18 19 20 15 16 15 17 10 11 13 14 13 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000001600000003C608000000000005801F400001E04000000000C08E1DE0630C1B3081408A4032462440083F0A0610A3848983C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2OS/c1-2-4-16-15(3-1)18-17(21-16)13-5-7-14(8-6-13)19-9-11-20-12-10-19/h1-8H,9-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UNGGLDZQUWFXEF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.09833431 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.09833431 21 0 0 0 0 0 0 0 1 -1