25699332 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 11 13 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 23 25 25 26 27 27 27 29 29 29 30 30 30 31 31 31 12 18 16 23 14 27 24 55 24 28 12 19 28 29 46 11 12 13 11 15 17 32 24 33 34 15 16 35 20 20 36 19 21 22 37 25 38 26 39 28 40 41 26 42 43 30 44 45 31 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 12 13 11 32 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 4.6783 10.7619 9.7619 6.7619 5.2619 12.7619 4.6783 12.7619 6.2619 7.7619 6.7619 5.2619 6.7619 9.2619 8.2619 9.7619 8.2619 3.732 3.732 9.2619 2.866 2.866 11.2619 6.2619 2 2 9.2619 12.2619 13.7619 9.7619 14.2619 6.4519 7.2368 7.2368 7.9519 7.9519 9.5719 2.866 2.866 11.3695 10.6793 1.4631 1.4631 8.7869 8.7869 12.4519 13.6542 14.3445 9.2249 10.0719 10.2988 14.7988 14.5719 13.7249 6.4519 1.4023 -0.2685 -2.0005 3.1956 2.3296 -0.2685 -0.2072 1.4636 0.5976 -0.2685 -0.2685 0.5976 1.4636 -1.1345 -1.1345 -0.2685 0.5976 1.0976 0.0976 0.5976 1.5976 -0.4024 0.5976 2.3296 1.0976 0.0976 -2.8665 0.5976 1.4636 -3.7326 2.3296 -0.8054 1.065 1.8621 -1.6714 1.1345 1.1345 2.2176 -1.0224 1.2081 0.8096 1.4076 -0.2124 -2.468 -3.2651 2.0005 0.853 1.2515 -4.0426 -4.2695 -3.4226 2.0196 2.8665 2.6396 3.7326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 14 14 16 17 18 18 19 21 22 25 12 18 12 19 15 17 15 16 20 20 19 21 22 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 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100800000C0CE1DE0632CFB2C81608AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87782AE4D611FAE807B4C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-oxo-ethoxy]phenyl]but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-oxoethoxy]phenyl]but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-oxoethoxy]phenyl]but-3-enoic acid 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-(ethylamino)-2-oxidanylidene-ethoxy]phenyl]but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-keto-ethoxy]phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O5S/c1-3-24-21(26)14-30-18-10-9-15(12-19(18)29-4-2)11-16(13-22(27)28)23-25-17-7-5-6-8-20(17)31-23/h5-12H,3-4,13-14H2,1-2H3,(H,24,26)(H,27,28)/b16-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPJRQKGAJSPVTD-LFIBNONCSA-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(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC 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