4831785 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 17 17 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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 25 25 27 27 28 29 29 29 31 31 32 32 32 33 34 35 35 36 36 37 33 34 13 17 22 29 21 32 26 56 26 30 13 18 30 31 52 12 13 14 15 38 39 16 40 26 41 42 19 20 18 24 25 21 43 23 44 22 23 45 27 46 28 47 28 48 49 30 50 51 33 34 53 54 55 35 36 37 57 37 58 59 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 11 12 13 14 16 40 3 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 13.7619 13.7619 4.6783 10.7619 9.7619 6.2619 7.7619 12.7619 4.6783 12.7619 6.2619 6.7619 5.2619 6.7619 6.2619 7.7619 3.732 3.732 8.2619 8.2619 9.2619 9.7619 9.2619 2.866 2.866 6.7619 2 2 11.2619 12.2619 13.7619 9.2619 14.2619 14.2619 15.2619 15.2619 15.7619 7.2368 7.2368 6.4519 5.7869 5.7869 7.9519 7.9519 9.5719 2.866 2.866 1.4631 1.4631 11.3695 10.6793 12.4519 8.7249 8.9519 9.7988 6.5719 15.5719 15.5719 16.3819 2.3296 -1.1345 0.5363 -1.1345 -2.8665 3.1956 2.3296 -1.1345 -1.0732 0.5976 -0.2685 0.5976 -0.2685 -1.1345 1.4636 -1.1345 0.2315 -0.7685 -2.0005 -0.2685 -2.0005 -1.1345 -0.2685 0.7315 -1.2685 2.3296 0.2315 -0.7685 -0.2685 -0.2685 0.5976 -3.7326 1.4636 -0.2685 1.4636 -0.2685 0.5976 0.199 0.9961 -1.6714 1.8621 1.065 -2.5375 0.2685 0.2685 1.3515 -1.8885 0.5415 -1.0785 0.3421 -0.0564 1.1345 -3.4226 -4.2695 -4.0426 3.7326 2.0005 -0.8054 0.5976 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 11 16 16 17 17 18 19 20 21 22 24 25 27 31 31 33 34 35 36 13 17 13 18 14 19 20 18 24 25 21 23 22 23 27 28 28 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 808 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004600000000000000000000000001600000003060C000000000005801F400001E06100800000C0EA1DE2232CFB2C81608AC0325F25C0283F8A0612F3848983D76EE980F26B2E5B39FC7782AE4D411FAE80798D1120E20000100008041104000020001008220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxo-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-[2-[[2,6-bis(chloranyl)phenyl]amino]-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-keto-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H22Cl2N2O5S/c1-35-22-14-16(9-11-21(22)36-15-24(32)31-26-18(28)5-4-6-19(26)29)13-17(10-12-25(33)34)27-30-20-7-2-3-8-23(20)37-27/h2-9,11,13-14H,10,12,15H2,1H3,(H,31,32)(H,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QFDNRKVJKSUCEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.0626484 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H22Cl2N2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 557.4 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)NC4=C(C=CC=C4Cl)Cl 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)NC4=C(C=CC=C4Cl)Cl 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 2021.10.14 556.0626484 37 0 0 0 1 0 1 0 1 -1