49651756 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 16 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 7 12 23 40 23 7 13 7 9 10 9 14 15 11 16 17 24 23 25 26 20 27 28 13 18 19 16 29 17 30 31 32 21 33 22 34 35 36 37 22 38 39 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 5 7 10 9 6 24 1 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 4.6783 8.2619 8.2619 4.6783 6.2619 6.2619 5.2619 5.2619 6.7619 6.7619 4.7619 3.732 3.732 5.2619 6.7619 4.7619 6.2619 2.866 2.866 5.2619 2 2 7.7619 7.3819 6.8695 6.1793 4.2869 4.2869 4.9519 7.3819 4.1419 6.5719 2.866 2.866 4.7249 5.5719 5.7988 1.4631 1.4631 8.8819 2.5368 3.4641 1.732 0.9273 1.732 0 1.732 -1.732 0.866 2.5981 -2.5981 2.232 1.232 0 -0.866 -0.866 -1.732 2.732 0.7321 -3.4641 2.232 1.232 2.5981 0.866 3.2087 2.8101 -2.1996 -2.9966 0.5369 -0.866 -0.866 -2.269 3.352 0.1121 -3.7741 -4.001 -3.1541 2.542 0.9221 3.4641 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 8 8 12 12 13 14 15 18 19 21 7 12 7 13 14 15 16 17 13 18 19 16 17 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E0919184600864C000E8C8073480C00E40000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO2S/c1-2-13-7-9-14(10-8-13)11-15(12-18(21)22)19-20-16-5-3-4-6-17(16)23-19/h3-11H,2,12H2,1H3,(H,21,22)/b15-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWZGIFLQIXBUNU-PTNGSMBKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)/C=C(/CC(=O)O)\C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.09799996 23 0 0 0 1 1 0 0 1 -1