25760717 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 23 24 24 24 25 25 26 26 8 12 14 24 20 20 8 13 7 8 9 10 27 28 11 29 20 30 31 14 15 13 16 17 18 19 32 21 33 22 34 23 35 23 36 22 37 38 39 25 40 41 26 42 43 44 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 6 7 8 9 11 29 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 4.6783 7.7619 6.2619 7.7619 4.6783 6.2619 6.7619 5.2619 6.7619 6.2619 7.7619 3.732 3.732 8.2619 8.2619 2.866 2.866 9.2619 9.2619 6.7619 2 2 9.7619 8.2619 7.7619 8.2619 7.2368 7.2368 6.4519 5.7869 5.7869 7.9519 2.866 2.866 9.5719 9.5719 1.4631 1.4631 10.3819 8.7368 8.7368 7.1419 7.9519 8.8819 1.6708 -1.732 4.3301 3.4641 0.0613 0.866 1.732 0.866 0 2.5981 0 1.366 0.366 -0.866 0.866 1.866 -0.134 -0.866 0.866 3.4641 1.366 0.366 -0 -2.5981 -3.4641 -4.3301 1.3335 2.1306 -0.5369 2.9966 2.1996 1.403 2.486 -0.754 -1.403 1.403 1.676 0.056 -0 -2.9966 -2.1996 -3.4641 -4.8671 -4.3301 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 11 12 12 13 14 15 16 17 18 19 21 8 12 8 13 14 15 13 16 17 18 19 21 22 23 23 22 -1 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 516 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 0 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 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0230CFB2081408AC0324F24C0083F8A0612A3848983D366C980C26B2E4B19B863828E4C011E8E80798D1220E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(2-allyloxyphenyl)-4-(1,3-benzothiazol-2-yl)pent-4-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)-4-pentenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)pent-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)pent-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)pent-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(2-allyloxyphenyl)-4-(1,3-benzothiazol-2-yl)pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19NO3S/c1-2-13-25-18-9-5-3-7-15(18)14-16(11-12-20(23)24)21-22-17-8-4-6-10-19(17)26-21/h2-10,14H,1,11-13H2,(H,23,24)/p-1/b16-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OTLNHQYREIFNAA-JQIJEIRASA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.10073961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18NO3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOC1=CC=CC=C1C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOC1=CC=CC=C1/C=C(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.10073961 26 0 0 0 1 1 0 0 1 -1