41093799 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 51 52 53 54 55 56 57 58 59 60 61 62 16 8 8 8 8 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 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 1 1 1 1 6 -1 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 23 24 24 25 26 26 26 27 27 28 29 29 30 30 31 31 31 33 33 34 35 35 35 22 27 12 13 15 18 14 21 31 32 32 10 11 14 22 28 12 36 37 13 38 39 40 41 42 43 15 44 45 17 20 22 26 46 47 21 24 20 23 25 48 23 49 25 50 51 32 52 53 28 29 30 33 54 34 55 35 56 57 34 58 59 60 61 62 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 16 17 22 20 19 48 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 51 52 53 54 55 56 57 58 59 60 61 62 4.6783 13.7619 10.7619 12.7619 9.7619 6.2619 7.7619 12.7619 4.6783 13.7619 12.2619 14.2619 12.7619 12.2619 11.2619 6.2619 6.7619 9.7619 7.7619 6.7619 9.2619 5.2619 8.2619 9.2619 8.2619 6.2619 3.732 3.732 2.866 2.866 9.2619 6.7619 2 2 9.7619 13.6542 14.3445 11.7869 11.7869 14.7368 14.7368 12.8695 12.1793 11.3695 10.6793 7.2368 7.2368 6.4519 7.9519 9.5719 7.9519 5.7869 5.7869 2.866 2.866 8.7869 8.7869 1.4631 1.4631 9.2249 10.0719 10.2988 1.2377 3.0311 -0.433 -0.433 -2.1651 3.8971 3.0311 1.299 -0.3717 1.299 2.1651 2.1651 3.0311 0.433 0.433 0.433 1.299 -0.433 -0.433 -0.433 -1.299 0.433 -1.299 0.433 0.433 2.1651 0.933 -0.067 1.433 -0.567 -3.0311 3.0311 0.933 -0.067 -3.8971 0.6885 1.087 2.5636 1.7665 1.7665 2.5636 3.6417 3.2431 1.0436 0.6451 0.9005 1.6976 -0.9699 -1.836 0.9699 0.9699 2.5636 1.7665 2.053 -1.187 -2.6326 -3.4296 1.243 -0.377 -4.2071 -4.434 -3.5871 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 18 18 19 19 21 24 27 27 28 29 30 33 22 27 22 28 21 24 23 25 23 25 28 29 30 33 34 34 -1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 738 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C608000000000005801F400001E04000000000C0CE1DE0632CFB3081408AC0325F25C0283F8A0612A3848983D7EEC980F26B2E4B19F87382AE4C611FAE80798D1120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morpholino-2-oxo-ethoxy)phenyl]pent-4-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-4-pentenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pent-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pent-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morpholin-4-yl-2-oxidanylidene-ethoxy)phenyl]pent-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-keto-2-morpholino-ethoxy)phenyl]pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28N2O6S/c1-2-33-22-16-18(7-9-21(22)34-17-24(29)28-11-13-32-14-12-28)15-19(8-10-25(30)31)26-27-20-5-3-4-6-23(20)35-26/h3-7,9,15-16H,2,8,10-14,17H2,1H3,(H,30,31)/p-1/b19-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VDCYBFAHSYRIKH-XDJHFCHBSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.15898276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27N2O6S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2)OCC(=O)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)/C=C(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2)OCC(=O)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.15898276 35 0 0 0 1 1 0 0 1 -1