40625943 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 16 8 8 8 8 7 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 4 -1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 11 12 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 24 24 24 25 25 25 26 26 26 10 13 15 24 11 25 23 23 10 14 9 10 12 9 11 16 27 15 23 28 29 14 19 20 17 18 30 18 31 32 21 33 22 34 22 35 36 26 37 38 42 43 44 39 40 41 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 10 12 9 27 8 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 4.6783 9.7619 7.7619 6.7619 5.2619 4.6783 6.2619 7.7619 6.7619 5.2619 8.2619 6.7619 3.732 3.732 9.2619 8.2619 9.7619 9.2619 2.866 2.866 2 2 6.2619 10.7619 8.2619 11.2619 6.4519 7.2368 7.2368 7.9519 10.3819 9.5719 2.866 2.866 1.4631 1.4631 11.3445 10.6542 10.7249 11.5719 11.7988 7.7249 8.5719 8.7988 1.2377 -2.1651 -2.1651 3.0311 2.1651 -0.3717 0.433 -0.433 -0.433 0.433 -1.299 1.299 0.933 -0.067 -1.299 0.433 -0.433 0.433 1.433 -0.567 0.933 -0.067 2.1651 -2.1651 -3.0311 -3.0311 -0.9699 0.9005 1.6976 0.9699 -0.433 0.9699 2.053 -1.187 1.243 -0.377 -1.953 -1.5545 -3.3411 -3.568 -2.7211 -3.3411 -3.568 -2.7211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 11 13 13 14 15 16 17 19 20 21 10 13 10 14 11 16 15 14 19 20 17 18 18 21 22 22 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A3848983D36EC980D26B2E4B19B86382AE4C011EAE807B4C0300E00000100000841000000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxy-phenyl)but-3-enoate 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-(3-ethoxy-2-methoxyphenyl)-3-butenoate 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-(3-ethoxy-2-methoxyphenyl)but-3-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxyphenyl)but-3-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxy-phenyl)but-3-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxy-phenyl)but-3-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19NO4S/c1-3-25-16-9-6-7-13(19(16)24-2)11-14(12-18(22)23)20-21-15-8-4-5-10-17(15)26-20/h4-11H,3,12H2,1-2H3,(H,22,23)/p-1/b14-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NXYRFMSXUVCHDS-SDNWHVSQSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.09565423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18NO4S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC(=C1OC)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC(=C1OC)/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 99.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.09565423 26 0 0 0 1 1 0 0 1 -1