6236435 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 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 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 4 5 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 22 22 23 23 25 25 26 27 27 27 29 29 29 30 30 30 31 31 31 11 15 20 27 19 30 24 52 24 28 11 16 28 29 48 10 11 12 13 32 33 14 34 24 35 36 17 18 16 22 23 19 37 21 38 20 21 39 25 40 26 41 26 42 43 28 44 45 31 46 47 49 50 51 53 54 55 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 1 1 1 1 1 1 1 1 1 9 10 11 12 14 34 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 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 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 13.6542 14.3445 12.4519 8.7249 8.9519 9.7988 6.5719 14.7988 14.5719 13.7249 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 0.199 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 -0.013 0.3855 1.1345 -3.4226 -4.2695 -4.0426 3.7326 1.1536 2.0005 1.7736 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 14 14 15 15 16 17 18 19 20 22 23 25 11 15 11 16 17 18 16 22 23 19 21 20 21 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100800000C0CE1DE0632CFB2C81608AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87782AE4D611FAE80798D1120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]-4-pentenoic acid 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-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O5S/c1-3-24-21(26)14-30-18-10-8-15(13-19(18)29-2)12-16(9-11-22(27)28)23-25-17-6-4-5-7-20(17)31-23/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,24,26)(H,27,28)/b16-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZDLIGYXGTDONRV-FOWTUZBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.14059304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.14059304 31 0 0 0 1 1 0 0 1 -1