58291262 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 16 8 8 7 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 2 2 3 4 4 5 5 5 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 20 20 20 21 21 6 7 9 18 18 6 8 6 9 10 8 11 12 13 14 22 16 23 17 24 15 25 15 26 27 17 28 29 19 20 21 30 31 32 33 34 1 1 1 1 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 4.6783 6.2619 7.7619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 2.866 2.866 7.7619 7.7619 8.2619 2 2 6.7619 6.2619 6.7619 5.2619 6.4519 2.866 2.866 8.0719 8.0719 8.8819 1.4631 1.4631 6.2249 7.0719 7.2988 4.9519 4.9519 2.4698 -0.067 -0.933 0.8603 1.6651 1.6651 2.1651 1.1651 0.799 2.5311 2.6651 0.6651 0.799 2.5311 1.6651 2.1651 1.1651 -0.933 -1.799 -2.6651 -1.799 3.068 3.2851 0.0451 0.2621 3.068 1.6651 2.4751 0.8551 -2.9751 -3.202 -2.3551 -1.2621 -2.336 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 7 8 9 10 11 12 13 14 16 6 7 6 8 9 10 8 11 12 13 14 16 17 15 15 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 412 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0032CFB2081408AC0324F24C0083F8A0612A3848983D366CD80C26A2E4B19B863A28E6C011E8E88790C0200E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-2-propenoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylacrylic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13NO2S/c1-11(2)17(19)20-14-9-5-3-7-12(14)16-18-13-8-4-6-10-15(13)21-16/h3-10H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VRLIZNPFJHOLPQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.06669983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.06669983 21 0 0 0 0 0 0 0 1 -1