25924812 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 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 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 16 16 17 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 26 27 27 27 28 28 28 30 30 31 32 32 32 18 22 9 11 13 26 19 29 58 29 19 27 28 18 23 19 21 33 14 15 16 13 17 14 18 20 15 34 35 17 36 37 29 38 39 40 41 42 23 24 25 30 43 31 44 32 45 46 47 48 49 50 51 52 31 53 54 55 56 57 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 9 2 19 21 33 1 1 12 18 20 14 34 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 12.7619 6.7619 5.2619 12.7619 4.6783 11.2619 7.7619 9.7619 6.2619 9.2619 6.7619 8.2619 8.2619 9.2619 5.2619 12.2619 6.7619 10.7619 3.732 3.732 2.866 2.866 9.2619 13.7619 12.2619 6.2619 2 2 9.7619 10.6419 6.4519 7.9519 7.9519 9.5719 7.2368 7.2368 11.2988 10.4519 10.2249 2.866 2.866 8.7869 8.7869 13.7619 14.3819 13.7619 12.7988 11.9519 11.7249 1.4631 1.4631 9.2249 10.0719 10.2988 6.4519 1.4023 -0.2685 -2.0005 -0.2685 3.1956 2.3296 1.4636 -0.2072 0.5976 -0.2685 -0.2685 0.5976 -1.1345 -0.2685 -1.1345 0.5976 0.5976 0.5976 0.5976 1.4636 1.4636 1.0976 0.0976 1.5976 -0.4024 -2.8665 1.4636 2.3296 2.3296 1.0976 0.0976 -3.7326 0.5976 -0.8054 -1.6714 1.1345 1.1345 1.065 1.8621 1.7736 2.0005 1.1536 2.2176 -1.0224 -2.468 -3.2651 0.8436 1.4636 2.0836 2.6396 2.8665 2.0196 1.4076 -0.2124 -4.0426 -4.2695 -3.4226 3.7326 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 10 10 11 11 13 16 22 22 23 24 25 30 18 22 18 23 2 15 16 13 17 15 17 23 24 25 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 685 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 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04000800000C1CA1DE0632CFB3081608AC0325F25C0283F8A0612A3848983D7EEC980F26B2E4B19F87782AE4C211FAE807B4C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(1R)-2-(dimethylamino)-1-methyl-2-oxo-ethoxy]-3-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-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-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-[4-[(2<I>R</I>)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]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-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]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-[4-[(2R)-1-(dimethylamino)-1-oxidanylidene-propan-2-yl]oxy-3-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-[4-[(1R)-2-(dimethylamino)-2-keto-1-methyl-ethoxy]-3-ethoxy-phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N2O5S/c1-5-30-20-13-16(10-11-19(20)31-15(2)24(29)26(3)4)12-17(14-22(27)28)23-25-18-8-6-7-9-21(18)32-23/h6-13,15H,5,14H2,1-4H3,(H,27,28)/b17-12+/t15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUDBDDHVBPRYNA-YHZJOHHESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.15624311 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.5 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)OC(C)C(=O)N(C)C 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)O[C@H](C)C(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.15624311 32 1 1 0 1 1 0 0 1 -1