8461848 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 17 16 8 7 7 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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 19 19 20 21 21 22 22 23 23 24 17 18 19 8 9 6 7 10 18 20 8 25 26 9 27 28 29 30 31 32 11 12 14 33 15 34 14 15 16 35 36 17 37 18 20 21 22 23 38 24 39 24 40 41 1 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 2 1 1 1 2 2 1 1 1 1 2 1 1 16 13 37 17 1 18 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 6.7619 4.6783 12.7619 10.7619 4.6783 11.2619 11.2619 12.2619 12.2619 9.7619 9.2619 9.2619 7.7619 8.2619 8.2619 6.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 11.3695 10.6793 10.6793 11.3695 12.8445 12.1542 12.1542 12.8445 9.5719 9.5719 7.9519 7.9519 6.4519 2.866 2.866 1.4631 1.4631 1.232 1.1708 -0.5 -0.5 -0.4387 0.366 -1.366 0.366 -1.366 -0.5 0.366 -1.366 -0.5 0.366 -1.366 -0.5 0.366 0.366 0.866 -0.134 1.366 -0.634 0.866 -0.134 0.9766 0.5781 -1.5781 -1.9766 0.5781 0.9766 -1.9766 -1.5781 0.903 -1.903 0.903 -1.903 -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 2 2 5 5 10 10 11 12 13 13 19 19 20 21 22 23 18 19 18 20 11 12 14 15 14 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004400000000000000000000000001600000003C608000000000005801F400001E06000000000C0AE1DE0630C1B3081408A4032462440083F0A0610A3848983C3864980A20A2E09191C72008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenyl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenyl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenyl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]phenyl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenyl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17ClN2OS/c20-16(19-21-17-3-1-2-4-18(17)24-19)13-14-5-7-15(8-6-14)22-9-11-23-12-10-22/h1-8,13H,9-12H2/b16-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WQWIAYUCIJYKFA-SSZFMOIBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.0750120 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17ClN2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)C=C(C3=NC4=CC=CC=C4S3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)/C=C(/C3=NC4=CC=CC=C4S3)\Cl 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 2021.10.14 356.0750120 24 0 0 0 1 1 0 0 1 -1