26860187 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 16 8 8 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 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 4 -1 1 1 2 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 13 13 14 14 14 15 15 17 17 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 30 31 33 33 33 35 35 35 12 17 13 20 16 33 32 32 34 35 34 12 18 11 12 14 11 15 19 36 16 21 32 37 38 16 39 18 23 24 21 40 22 41 42 43 25 26 28 44 29 45 30 46 31 47 30 31 34 29 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 9 12 14 11 36 10 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 56 57 4.6783 10.7619 9.7619 6.7619 5.2619 15.7619 15.7619 4.6783 6.2619 7.7619 6.7619 5.2619 9.7619 6.7619 8.2619 9.2619 3.732 3.732 8.2619 11.2619 9.2619 12.2619 2.866 2.866 12.7619 12.7619 14.2619 2 2 13.7619 13.7619 6.2619 9.2619 15.2619 16.7619 6.4519 7.2368 7.2368 7.9519 7.9519 11.3695 10.6793 9.5719 2.866 2.866 12.4519 12.4519 1.4631 1.4631 14.0719 14.0719 8.7249 8.9519 9.7988 16.7619 17.3819 16.7619 1.2377 -0.433 -2.1651 3.0311 2.1651 1.299 -0.433 -0.3717 0.433 -0.433 -0.433 0.433 -0.433 1.299 -1.299 -1.299 0.933 -0.067 0.433 0.433 0.433 0.433 1.433 -0.567 -0.433 1.299 0.433 0.933 -0.067 -0.433 1.299 2.1651 -3.0311 0.433 1.299 -0.9699 0.9005 1.6976 -1.836 0.9699 1.0436 0.6451 0.9699 2.053 -1.187 -0.9699 1.836 1.243 -0.377 -0.9699 1.836 -2.7211 -3.568 -3.3411 0.679 1.299 1.919 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 10 10 13 13 15 17 17 18 19 22 22 23 24 25 26 27 27 28 12 17 12 18 15 19 16 21 16 18 23 24 21 25 26 28 29 30 31 30 31 29 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 746 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D36ECD80D26B2E4B59B86392AE4C011EAE987BCC8308E6000010000004100C000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)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-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-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-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]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-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]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-methoxy-4-[(4-methoxycarbonylphenyl)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-[4-(4-carbomethoxybenzyl)oxy-3-methoxy-phenyl]but-3-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H23NO6S/c1-32-23-14-18(9-12-22(23)34-16-17-7-10-19(11-8-17)27(31)33-2)13-20(15-25(29)30)26-28-21-5-3-4-6-24(21)35-26/h3-14H,15-16H2,1-2H3,(H,29,30)/p-1/b20-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UICRYFWFKPWZNZ-DEDYPNTBSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.11678360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H22NO6S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.11678360 35 0 0 0 1 1 0 0 1 -1