51874682 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 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 2 -1 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 23 24 24 25 26 27 27 27 10 14 21 21 26 10 15 20 26 43 8 9 28 29 10 12 11 30 31 21 32 33 13 34 16 17 15 18 19 22 35 23 36 24 37 25 38 22 23 39 40 25 41 42 27 44 45 46 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 8 7 10 12 13 34 1 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 4.6783 6.7619 5.2619 10.7619 4.6783 10.7619 6.7619 6.2619 6.2619 5.2619 6.7619 6.7619 7.7619 3.732 3.732 8.2619 8.2619 2.866 2.866 9.7619 6.2619 9.2619 9.2619 2 2 11.2619 12.2619 7.2368 7.2368 5.7869 5.7869 7.2368 7.2368 6.4519 7.9519 7.9519 2.866 2.866 9.5719 9.5719 1.4631 1.4631 11.0719 12.2619 12.8819 12.2619 -0.0613 3.4641 2.5981 -3.4641 -1.6708 -1.732 0 -0.866 0.866 -0.866 1.732 -1.732 -1.732 -0.366 -1.366 -0.866 -2.5981 0.134 -1.866 -1.732 2.5981 -0.866 -2.5981 -0.366 -1.366 -2.5981 -2.5981 -0.3985 0.3985 1.2646 0.4675 1.3335 2.1306 -2.269 -0.3291 -3.135 0.754 -2.486 -0.3291 -3.135 -0.056 -1.676 -1.1951 -3.2181 -2.5981 -1.9781 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 18 19 20 20 24 10 14 10 15 16 17 15 18 19 22 23 24 25 22 23 25 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0881DE0032C9B2C81008AC0325F25C0083F0A0610A3848983D3064980820B2E09191842008649400E8C80798C8000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)-5-hexenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoate 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)/p-1/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVSLMLHXJWCRCJ-DTQAZKPQSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.11163865 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N2O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.5 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 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.11163865 27 0 0 0 1 1 0 0 1 -1