6224065 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 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 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 1 2 2 3 3 4 5 5 6 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 18 19 19 20 22 22 22 23 24 25 25 26 27 27 28 29 29 30 30 32 32 33 34 34 34 21 27 12 13 15 19 14 23 34 31 60 31 10 11 14 21 28 12 35 36 13 37 38 39 40 41 42 15 43 44 17 20 21 22 45 46 20 24 25 23 26 47 31 48 49 24 50 26 51 52 28 29 30 32 53 33 54 33 55 56 57 58 59 1 1 1 1 1 1 2 1 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 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 16 17 21 20 18 47 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 4.6783 13.7619 10.7619 12.7619 9.7619 6.2619 7.7619 12.7619 4.6783 12.2619 13.7619 12.7619 14.2619 12.2619 11.2619 6.2619 6.7619 7.7619 9.7619 6.7619 5.2619 6.2619 9.2619 8.2619 8.2619 9.2619 3.732 3.732 2.866 2.866 6.7619 2 2 9.2619 11.7869 11.7869 13.6542 14.3445 12.8695 12.1793 14.7368 14.7368 11.3695 10.6793 7.2368 7.2368 6.4519 5.7869 5.7869 7.9519 7.9519 9.5719 2.866 2.866 1.4631 1.4631 8.7249 8.9519 9.7988 6.5719 0.5363 2.3296 -1.1345 -1.1345 -2.8665 3.1956 2.3296 0.5976 -1.0732 1.4636 0.5976 2.3296 1.4636 -0.2685 -0.2685 -0.2685 0.5976 -1.1345 -1.1345 -1.1345 -0.2685 1.4636 -2.0005 -2.0005 -0.2685 -0.2685 0.2315 -0.7685 0.7315 -1.2685 2.3296 0.2315 -0.7685 -3.7326 1.8621 1.065 -0.013 0.3855 2.9402 2.5417 1.065 1.8621 0.3421 -0.0564 0.199 0.9961 -1.6714 1.8621 1.065 -2.5375 0.2685 0.2685 1.3515 -1.8885 0.5415 -1.0785 -3.4226 -4.2695 -4.0426 3.7326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 18 18 19 19 23 25 27 27 28 29 30 32 21 27 21 28 24 25 23 26 24 26 28 29 30 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 728 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001600000003C608000000000005801F400001E04000800000C0CE1DE0632CFB3081608AC0325F25C0283F8A0612A3848983D7EEC980F26B2E4B19F87782AE4C611FAE80798D1120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(2-morpholino-2-oxo-ethoxy)phenyl]pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(2-morpholin-4-yl-2-oxidanylidene-ethoxy)phenyl]pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(2-keto-2-morpholino-ethoxy)-3-methoxy-phenyl]pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N2O6S/c1-31-21-15-17(6-8-20(21)33-16-23(28)27-10-12-32-13-11-27)14-18(7-9-24(29)30)25-26-19-4-2-3-5-22(19)34-25/h2-6,8,14-15H,7,9-13,16H2,1H3,(H,29,30)/b18-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 POXUNLCETRZOFW-NBVRZTHBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.15115773 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=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 2021.10.14 COC1=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 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.15115773 34 0 0 0 1 1 0 0 1 -1