25759065 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 60 61 62 63 64 65 66 67 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 21 22 23 23 23 24 26 26 26 27 27 28 29 29 29 30 30 31 31 33 33 34 35 35 35 25 27 16 17 11 18 29 32 67 32 9 10 11 25 28 12 13 36 14 15 37 16 38 39 40 41 42 43 44 45 46 47 48 49 50 51 18 20 21 21 22 24 22 52 53 54 24 25 26 55 32 56 57 28 30 31 35 58 59 33 60 34 61 34 62 63 64 65 66 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 23 25 26 24 55 19 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 59 60 61 62 63 64 65 66 67 4.6783 10.7619 12.7619 9.7619 6.7619 5.2619 12.7619 4.6783 13.7619 12.2619 12.2619 14.2619 14.2619 12.7619 11.2619 11.2619 9.7619 9.2619 7.7619 9.2619 8.2619 8.2619 6.2619 6.7619 5.2619 6.7619 3.732 3.732 9.2619 2.866 2.866 6.2619 2 2 9.7619 13.4519 12.8819 14.7988 14.5719 13.7249 13.7249 14.5719 14.7988 13.2988 13.0719 12.2249 11.2619 10.6419 11.2619 11.3695 10.6793 9.5719 7.9519 7.9519 6.4519 7.2368 7.2368 8.7869 8.7869 2.866 2.866 1.4631 1.4631 9.2249 10.0719 10.2988 6.4519 1.4023 -0.2685 -0.2685 -2.0005 3.1956 2.3296 1.4636 -0.2072 1.4636 2.3296 0.5976 2.3296 0.5976 3.1956 2.3296 0.5976 -0.2685 -1.1345 -0.2685 0.5976 -1.1345 0.5976 0.5976 -0.2685 0.5976 1.4636 1.0976 0.0976 -2.8665 1.5976 -0.4024 2.3296 1.0976 0.0976 -3.7326 0.9266 2.3296 2.0196 2.8665 2.6396 0.2876 0.0606 0.9076 2.8856 3.7326 3.5056 2.9496 2.3296 1.7096 1.2081 0.8096 1.1345 -1.6714 1.1345 -0.8054 1.065 1.8621 -2.468 -3.2651 2.2176 -1.0224 1.4076 -0.2124 -4.0426 -4.2695 -3.4226 3.7326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 17 17 18 19 19 20 27 27 28 30 31 33 25 27 25 28 18 20 21 21 22 22 28 30 31 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B380040000000000000000000000000016000000030600000000000005801F400001E04000800000C2CE1DE0632CFB3081608AC0325F25C0283F8A0612A3848983D7EEC980F26B2E4B19F87782AE4C611FAE807B4C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(diisopropylamino)-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-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-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-[di(propan-2-yl)amino]-2-oxoethoxy]-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-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-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-[2-[di(propan-2-yl)amino]-2-oxidanylidene-ethoxy]-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-[2-(diisopropylamino)-2-keto-ethoxy]-3-ethoxy-phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N2O5S/c1-6-33-23-14-19(11-12-22(23)34-16-25(30)29(17(2)3)18(4)5)13-20(15-26(31)32)27-28-21-9-7-8-10-24(21)35-27/h7-14,17-18H,6,15-16H2,1-5H3,(H,31,32)/b20-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMLMQDZDWXDUFE-DEDYPNTBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.20319330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 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)N(C(C)C)C(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)OCC(=O)N(C(C)C)C(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 2021.05.07 496.20319330 35 0 0 0 1 1 0 0 1 -1