5966602 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 16 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 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 5 5 6 7 7 8 8 8 10 10 10 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 28 30 31 33 33 33 9 13 15 16 29 51 29 32 33 32 9 14 9 11 12 11 18 19 34 29 35 36 14 22 23 20 21 17 37 38 24 25 20 39 21 40 41 42 26 43 27 44 30 45 31 46 27 47 48 30 31 32 49 50 52 53 54 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 9 12 11 34 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 4.6783 10.7619 6.7619 5.2619 15.7619 15.7619 4.6783 6.2619 5.2619 7.7619 6.7619 6.7619 3.732 3.732 9.7619 11.2619 12.2619 8.2619 8.2619 9.2619 9.2619 2.866 2.866 12.7619 12.7619 2 2 14.2619 6.2619 13.7619 13.7619 15.2619 16.7619 6.4519 7.2368 7.2368 10.6793 11.3695 7.9519 7.9519 9.5719 9.5719 2.866 2.866 12.4519 12.4519 1.4631 1.4631 14.0719 14.0719 6.4519 16.7619 17.3819 16.7619 0.5363 -1.1345 2.3296 1.4636 -2.8665 -1.1345 -1.0732 -0.2685 -0.2685 -1.1345 -1.1345 0.5976 0.2315 -0.7685 -1.1345 -2.0005 -2.0005 -2.0005 -0.2685 -2.0005 -0.2685 0.7315 -1.2685 -1.1345 -2.8665 0.2315 -0.7685 -2.0005 1.4636 -1.1345 -2.8665 -2.0005 -2.8665 -1.6714 0.199 0.9961 -2.2126 -2.6111 -2.5375 0.2685 -2.5375 0.2685 1.3515 -1.8885 -0.5976 -3.4035 0.5415 -1.0785 -0.5976 -3.4035 2.8665 -3.4865 -2.8665 -2.2465 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 13 13 14 15 15 17 17 18 19 22 23 24 25 26 28 28 9 13 9 14 18 19 14 22 23 20 21 24 25 20 21 26 27 30 31 27 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 697 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B867928E4C011E8E987BCC8308E6000000000000100C000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzothiazol-2-yl)-4-[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-[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-[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-[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-[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)oxyphenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H21NO5S/c1-31-26(30)19-10-6-18(7-11-19)16-32-21-12-8-17(9-13-21)14-20(15-24(28)29)25-27-22-4-2-3-5-23(22)33-25/h2-14H,15-16H2,1H3,(H,28,29)/b20-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QZHWFJAFLDPYJN-XSFVSMFZSA-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 2021.10.14 459.11404394 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H21NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(\CC(=O)O)/C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.11404394 33 0 0 0 1 1 0 0 1 -1