53495148 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 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 5 5 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 26 26 27 28 28 29 29 30 30 30 31 32 34 34 34 10 14 18 21 25 54 25 33 34 33 10 15 9 10 11 12 35 36 13 37 25 38 39 16 17 15 22 23 19 40 20 41 19 20 42 43 24 44 45 26 46 27 47 28 29 27 48 49 31 50 32 51 31 32 33 52 53 55 56 57 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 11 37 13 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 4.7619 9.2619 7.7619 3.7619 2.2619 4.6783 6.2619 6.7619 5.2619 6.7619 7.7619 6.2619 3.732 3.732 5.2619 6.7619 5.2619 4.7619 6.2619 5.2619 2.866 2.866 4.7619 8.2619 2 2 5.2619 3.7619 3.7619 4.7619 3.2619 3.2619 3.2619 6.8695 6.1793 7.3819 7.6542 8.3445 4.9519 7.3819 4.1419 6.5719 5.7368 5.7368 2.866 2.866 1.4631 1.4631 5.8819 3.4519 5.0719 2.6419 9.5719 2.7249 2.9519 3.7988 4.7018 -0.433 5.6292 6.4952 -5.6292 -4.7631 3.0924 3.8971 4.7631 3.8971 3.0311 4.7631 2.1651 4.3971 3.3971 2.1651 1.299 0.433 1.299 0.433 -1.299 4.8971 2.8971 -2.1651 5.6292 4.3971 3.3971 -3.0311 -2.1651 -3.8971 -3.8971 -3.0311 -4.7631 -6.4952 5.3737 4.9752 3.0311 4.1526 4.5511 2.702 1.299 1.299 -0.1039 -1.6976 -0.9005 5.5171 2.2771 4.7071 3.0871 -3.0311 -1.6281 -4.434 -3.0311 6.1661 -6.1852 -7.0321 -6.8052 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 13 13 14 14 15 16 17 18 18 22 23 24 24 26 28 29 30 30 10 14 10 15 16 17 15 22 23 19 20 19 20 26 27 28 29 27 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 712 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B867928E4C011E8E98798D9328E6000000000000100C000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(4-carbomethoxybenzyl)oxyphenyl]pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H23NO5S/c1-32-27(31)20-10-6-19(7-11-20)17-33-22-13-8-18(9-14-22)16-21(12-15-25(29)30)26-28-23-4-2-3-5-24(23)34-26/h2-11,13-14,16H,12,15,17H2,1H3,(H,29,30)/b21-16- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPUBVNLDWYJCGU-PGMHBOJBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.12969401 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H23NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.5 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(CCC(=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(/CCC(=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 2021.10.14 473.12969401 34 0 0 0 1 1 0 0 1 -1