4854642 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 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 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 26 26 27 17 21 25 51 25 6 7 8 17 22 13 14 19 28 29 20 30 31 11 12 17 12 15 16 18 32 33 34 15 35 16 36 37 38 25 39 40 41 42 43 44 45 46 22 23 24 26 47 27 48 27 49 50 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 11 17 12 10 34 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 4.6783 6.2619 7.7619 10.7619 4.6783 9.7619 11.2619 11.2619 6.2619 7.7619 6.7619 6.7619 9.2619 9.2619 8.2619 8.2619 5.2619 6.2619 12.2619 12.2619 3.732 3.732 2.866 2.866 6.7619 2 2 10.6793 11.3695 11.3695 10.6793 7.2368 7.2368 6.4519 9.5719 9.5719 7.9519 7.9519 5.7869 5.7869 12.2619 12.8819 12.2619 12.2619 12.8819 12.2619 2.866 2.866 1.4631 1.4631 6.5719 -0.3298 2.3296 1.4636 -2.0005 -1.9392 -2.0005 -2.8665 -1.1345 -1.1345 -2.0005 -0.2685 -2.0005 -1.1345 -2.8665 -1.1345 -2.8665 -1.1345 0.5976 -2.8665 -1.1345 -0.6345 -1.6345 -0.1345 -2.1345 1.4636 -0.6345 -1.6345 -3.0786 -3.4771 -0.5239 -0.9224 -0.667 0.1301 -2.5375 -0.5976 -3.4035 -0.5976 -3.4035 0.9961 0.199 -3.4865 -2.8665 -2.2465 -1.7545 -1.1345 -0.5145 0.4855 -2.7545 -0.3245 -1.9445 2.8665 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 9 10 10 13 14 21 21 22 23 24 26 17 21 17 22 13 14 12 15 16 15 16 22 23 24 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 512 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E09191846008648000E8C8079891020E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHFVXMGYPPLGIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.15584919 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2 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 2021.10.14 380.15584919 27 0 0 0 1 0 1 0 1 -1