52894024 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 12 12 13 15 15 16 16 17 17 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 21 11 12 14 17 18 25 14 11 13 27 9 10 28 29 11 30 31 14 32 33 13 15 16 19 34 20 35 18 21 22 20 36 37 24 23 38 24 27 39 26 40 41 42 43 44 1 1 1 1 1 1 1 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 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 11.2619 4.6783 9.2619 8.2619 7.7619 4.6783 11.7619 6.7619 6.2619 7.7619 5.2619 3.732 3.732 8.2619 2.866 2.866 9.7619 9.2619 2 2 10.7619 9.7619 10.7619 11.2619 7.7619 6.7619 11.2619 6.1793 6.8695 6.8445 6.1542 8.3445 7.6542 2.866 2.866 1.4631 1.4631 9.4519 11.8819 7.6542 8.3445 6.7619 6.1419 6.7619 0.799 3.3358 0.799 -0.933 -0.067 1.7264 -3.5311 1.6651 2.5311 1.6651 2.5311 3.0311 2.0311 0.799 3.5311 1.5311 -0.067 -0.933 3.0311 2.0311 -0.067 -1.799 -1.799 -0.933 -1.799 -1.799 -2.6651 1.453 1.0545 2.7431 3.1417 1.8771 2.2756 4.1511 0.9111 3.3411 1.7211 -2.336 -0.933 -2.4096 -2.0111 -1.179 -1.799 -2.419 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 12 12 13 15 16 17 17 18 19 21 22 23 11 12 11 13 13 15 16 19 20 18 21 22 20 24 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040100000000000000000000000016000000030600000000000005801F400001E0440000001AC0CA1DE0232CFB2081408BC0724F24C00A3F8A0612A3C48983D36ECB80DA6B2E4B19B863A2AE4C011EAEA1F98D1120E20000110800045004000022100008A00000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-bromo-4-cyano-6-ethoxy-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butanoic acid (2-bromo-4-cyano-6-ethoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-bromo-4-cyano-6-ethoxyphenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-bromo-4-cyano-6-ethoxyphenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-bromanyl-4-cyano-6-ethoxy-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butyric acid (2-bromo-4-cyano-6-ethoxy-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17BrN2O3S/c1-2-25-16-11-13(12-22)10-14(21)20(16)26-19(24)9-5-8-18-23-15-6-3-4-7-17(15)27-18/h3-4,6-7,10-11H,2,5,8-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UAMMVIOFHLLXND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.01433 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17BrN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C(=CC(=C1)C#N)Br)OC(=O)CCCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C(=CC(=C1)C#N)Br)OC(=O)CCCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.01433 27 0 0 0 0 0 0 0 1 -1