4037070 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 31 31 32 18 23 30 58 30 6 7 8 18 24 11 33 34 12 13 19 35 36 14 15 18 15 16 17 21 22 16 37 17 38 20 39 40 41 42 43 44 45 46 30 47 48 25 49 26 50 24 27 28 29 51 29 52 31 53 32 54 55 32 56 57 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 9 14 18 15 10 41 3 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 6.2619 7.7619 10.7619 4.6783 11.2619 9.7619 11.2619 6.2619 7.7619 12.2619 9.2619 9.2619 6.7619 6.7619 8.2619 8.2619 5.2619 10.7619 6.2619 12.7619 12.7619 3.732 3.732 13.7619 13.7619 2.866 2.866 14.2619 6.7619 2 2 10.6793 11.3695 11.7368 11.7368 9.5719 9.5719 7.2368 7.2368 6.4519 7.9519 7.9519 11.2988 10.4519 10.2249 5.7869 5.7869 12.4519 12.4519 14.0719 14.0719 2.866 2.866 14.8819 1.4631 1.4631 6.5719 0.1033 2.7626 1.8966 -1.5675 -1.5062 -2.4335 -1.5675 -0.7015 -0.7015 -1.5675 -2.4335 -0.7015 -2.4335 0.1645 -1.5675 -0.7015 -2.4335 -0.7015 0.1645 1.0306 -1.5675 -3.2996 -0.2015 -1.2015 -1.5675 -3.2996 0.2985 -1.7015 -2.4335 1.8966 -0.2015 -1.2015 -2.6456 -3.0441 -1.1 -0.303 -0.1645 -2.9705 -0.234 0.5631 -2.1044 -0.1645 -2.9705 0.4745 0.7015 -0.1455 1.4291 0.632 -1.0306 -3.8365 -1.0306 -3.8365 0.9185 -2.3215 -2.4335 0.1085 -1.5115 3.2996 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 9 10 10 11 11 12 13 21 22 23 23 24 25 26 27 28 31 18 23 18 24 12 13 15 16 17 21 22 16 17 25 26 24 27 28 29 29 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E09191846008648000E8C8079891020E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl-(phenylmethyl)amino]phenyl]-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl-(phenylmethyl)amino]phenyl]pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H26N2O2S/c1-2-29(19-21-8-4-3-5-9-21)23-15-12-20(13-16-23)18-22(14-17-26(30)31)27-28-24-10-6-7-11-25(24)32-27/h3-13,15-16,18H,2,14,17,19H2,1H3,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGHMSAWRFLWPDK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.17149925 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H26N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.17149925 32 0 0 0 1 0 1 0 1 -1