53517374 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 16 8 8 8 7 7 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 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 23 24 24 25 26 27 27 27 10 14 18 44 18 26 10 15 21 26 43 8 9 28 29 11 30 31 10 12 18 32 33 13 34 16 17 15 19 20 22 35 23 36 24 37 25 38 22 23 39 40 25 41 42 27 45 46 47 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 9 7 10 12 34 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 4.6783 9.7619 9.7619 6.2619 4.6783 4.7619 6.7619 7.7619 6.2619 5.2619 8.2619 6.7619 6.2619 3.732 3.732 5.2619 6.7619 9.2619 2.866 2.866 5.2619 4.7619 6.2619 2 2 5.2619 4.7619 6.8695 6.1793 7.6542 8.3445 8.3695 7.6793 7.3819 4.9519 7.3819 2.866 2.866 4.1419 6.5719 1.4631 1.4631 4.1419 10.3819 4.2249 4.4519 5.2988 2.5368 4.3301 2.5981 -3.4641 0.9273 -2.5981 2.5981 2.5981 1.732 1.732 3.4641 0.866 0 2.232 1.232 0 -0.866 3.4641 2.732 0.7321 -1.732 -0.866 -1.732 2.232 1.232 -3.4641 -4.3301 3.2087 2.8101 1.9875 2.386 4.0747 3.6762 0.866 0.5369 -0.866 3.352 0.1121 -0.866 -2.269 2.542 0.9221 -2.5981 4.3301 -4.0201 -4.8671 -4.6401 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 13 13 14 14 15 16 17 19 20 21 21 24 10 14 10 15 16 17 15 19 20 22 23 24 25 22 23 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 558 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100800000C0881DE0032C9B2C81208AC0325F25C0083F0A0610A3848983D3064980820B2E09191846008649400E8C80798C8000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)-5-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O3S/c1-14(24)22-17-11-9-15(10-12-17)13-16(5-4-8-20(25)26)21-23-18-6-2-3-7-19(18)27-21/h2-3,6-7,9-13H,4-5,8H2,1H3,(H,22,24)(H,25,26)/b16-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVSLMLHXJWCRCJ-SSZFMOIBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.11946368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)C=C(CCCC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)/C=C(/CCCC(=O)O)\C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.11946368 27 0 0 0 1 1 0 0 1 -1