5967535 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 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 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 10 11 13 13 13 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 28 29 29 29 31 32 33 33 33 35 35 35 12 17 14 20 16 33 30 55 30 34 35 34 12 18 11 12 13 11 15 19 36 30 37 38 16 21 16 39 18 23 24 21 40 22 41 42 43 25 26 27 44 28 45 31 46 32 47 28 48 49 31 32 34 50 51 52 53 54 56 57 58 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 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 13 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 58 4.6783 10.7619 9.7619 6.7619 5.2619 15.7619 15.7619 4.6783 6.2619 7.7619 6.7619 5.2619 6.7619 9.7619 8.2619 9.2619 3.732 3.732 8.2619 11.2619 9.2619 12.2619 2.866 2.866 12.7619 12.7619 2 2 14.2619 6.2619 13.7619 13.7619 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 6.4519 16.7619 17.3819 16.7619 0.9693 -0.7015 -2.4335 2.7626 1.8966 1.0306 -0.7015 -0.6402 0.1645 -0.7015 -0.7015 0.1645 1.0306 -0.7015 -1.5675 -1.5675 0.6645 -0.3355 0.1645 0.1645 0.1645 0.1645 1.1645 -0.8355 1.0306 -0.7015 0.6645 -0.3355 0.1645 1.8966 1.0306 -0.7015 -3.2996 0.1645 1.0306 -1.2384 0.632 1.4291 -2.1044 0.7015 0.7751 0.3766 0.7015 1.7845 -1.4555 1.5675 -1.2384 0.9745 -0.6455 1.5675 -1.2384 -2.9896 -3.8365 -3.6096 3.2996 0.4106 1.0306 1.6506 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 14 14 15 17 17 18 19 22 22 23 24 25 26 27 29 29 12 17 12 18 15 19 16 21 16 18 23 24 21 25 26 27 28 31 32 28 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D36ECD80D26B2E4B59B86792AE4C011EAE987BCC8308E6000010000004100C000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)oxy-3-methoxy-phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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)/b20-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UICRYFWFKPWZNZ-DEDYPNTBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.12460863 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H23NO6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 2021.10.14 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 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.12460863 35 0 0 0 1 1 0 0 1 -1