6144441 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 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 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 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 18 18 19 19 21 21 21 22 22 23 24 24 25 25 26 27 27 28 28 30 30 31 20 22 29 55 29 6 7 8 20 23 9 32 33 10 11 15 34 35 18 19 13 36 14 37 13 14 17 38 39 40 41 42 17 20 21 43 24 44 25 45 29 46 47 23 27 28 26 48 26 49 50 30 51 31 52 31 53 54 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 16 20 21 17 43 12 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 6.7619 5.2619 10.7619 4.6783 11.2619 9.7619 11.2619 12.2619 9.2619 9.2619 7.7619 8.2619 8.2619 10.7619 6.2619 6.7619 12.7619 12.7619 5.2619 6.7619 3.732 3.732 13.7619 13.7619 14.2619 2.866 2.866 6.2619 2 2 10.6793 11.3695 11.7368 11.7368 9.5719 9.5719 7.9519 7.9519 11.2988 10.4519 10.2249 6.4519 12.4519 12.4519 7.2368 7.2368 14.0719 14.0719 14.8819 2.866 2.866 1.4631 1.4631 6.4519 0.5363 2.3296 1.4636 -1.1345 -1.0732 -2.0005 -1.1345 -0.2685 -2.0005 -2.0005 -0.2685 -1.1345 -2.0005 -0.2685 0.5976 -0.2685 -1.1345 -2.8665 -1.1345 -0.2685 0.5976 0.2315 -0.7685 -2.8665 -1.1345 -2.0005 0.7315 -1.2685 1.4636 0.2315 -0.7685 -2.2126 -2.6111 -0.667 0.1301 -2.5375 0.2685 -2.5375 0.2685 0.9076 1.1345 0.2876 -1.6714 -3.4035 -0.5976 0.199 0.9961 -3.4035 -0.5976 -2.0005 1.3515 -1.8885 0.5415 -1.0785 2.8665 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 9 9 10 11 12 12 18 19 22 22 23 24 25 27 28 30 20 22 20 23 10 11 18 19 13 14 13 14 24 25 23 27 28 26 26 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E0919184600864C000E8C8073480000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]phenyl]but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl-(phenylmethyl)amino]phenyl]-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]phenyl]but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]phenyl]but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl-(phenylmethyl)amino]phenyl]but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H24N2O2S/c1-2-28(18-20-8-4-3-5-9-20)22-14-12-19(13-15-22)16-21(17-25(29)30)26-27-23-10-6-7-11-24(23)31-26/h3-16H,2,17-18H2,1H3,(H,29,30)/b21-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UPROVPLVJSDVDL-LTGZKZEYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.15584919 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H24N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)/C=C(\CC(=O)O)/C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.15584919 31 0 0 0 1 1 0 0 1 -1