25692075 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 16 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 23 23 23 24 24 25 26 26 26 29 29 29 30 30 31 31 32 32 33 33 34 34 35 12 17 16 23 13 26 27 27 28 12 18 28 30 50 11 12 15 11 14 19 36 14 16 37 27 38 39 20 18 21 22 20 40 41 24 42 25 43 28 44 45 25 46 47 29 48 49 51 52 53 31 32 33 54 34 55 35 56 35 57 58 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 12 15 11 36 10 2 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 4.6783 10.7619 9.7619 6.7619 5.2619 12.7619 4.6783 12.7619 6.2619 7.7619 6.7619 5.2619 9.2619 8.2619 6.7619 9.7619 3.732 3.732 8.2619 9.2619 2.866 2.866 11.2619 2 2 9.2619 6.2619 12.2619 9.7619 13.7619 14.2619 14.2619 15.2619 15.2619 15.7619 6.4519 7.9519 7.2368 7.2368 7.9519 9.5719 2.866 2.866 11.3695 10.6793 1.4631 1.4631 8.7869 8.7869 12.4519 9.2249 10.0719 10.2988 13.9519 13.9519 15.5719 15.5719 16.3819 1.6708 -0 -1.732 3.4641 2.5981 -0 0.0613 1.732 0.866 0 0 0.866 -0.866 -0.866 1.732 -0 1.366 0.366 0.866 0.866 1.866 -0.134 0.866 1.366 0.366 -2.5981 2.5981 0.866 -3.4641 1.732 0.866 2.5981 0.866 2.5981 1.732 -0.5369 -1.403 1.3335 2.1306 1.403 1.403 2.486 -0.754 1.4766 1.0781 1.676 0.056 -2.1996 -2.9966 2.269 -3.7741 -4.001 -3.1541 0.3291 3.135 0.3291 3.135 1.732 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 13 13 16 17 17 18 19 21 22 24 30 30 31 32 33 34 12 17 12 18 14 19 14 16 20 18 21 22 20 24 25 25 31 32 33 34 35 35 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 736 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B38004000000000000000000000000001600000003060C000000000005801F400001E04100000000C0CA1DE0232CFB2C81408AC0325F25C0283F8A0612A3848983D76EC980F26B2E4B19F87382AE4D411FAE807B4C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[4-(2-anilino-2-oxo-ethoxy)-3-ethoxy-phenyl]-3-(1,3-benzothiazol-2-yl)but-3-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-benzothiazol-2-yl)-3-butenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-benzothiazol-2-yl)but-3-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-benzothiazol-2-yl)but-3-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-(2-oxidanylidene-2-phenylazanyl-ethoxy)phenyl]but-3-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[4-(2-anilino-2-keto-ethoxy)-3-ethoxy-phenyl]-3-(1,3-benzothiazol-2-yl)but-3-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24N2O5S/c1-2-33-23-15-18(12-13-22(23)34-17-25(30)28-20-8-4-3-5-9-20)14-19(16-26(31)32)27-29-21-10-6-7-11-24(21)35-27/h3-15H,2,16-17H2,1H3,(H,28,30)(H,31,32)/p-1/b19-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CHTQPQIYQHIJIU-XMHGGMMESA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.13276801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H23N2O5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4 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 2021.05.07 487.13276801 35 0 0 0 1 1 0 0 1 -1