58291245 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 16 8 8 7 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 2 2 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 6 7 13 18 18 6 8 6 9 10 8 11 12 13 21 14 22 15 23 16 24 17 17 25 16 27 28 26 19 20 29 30 31 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 4.6783 8.2619 9.7619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 2.866 2.866 7.7619 7.7619 2 2 8.2619 9.2619 9.7619 10.7619 6.4519 6.4519 2.866 2.866 8.0719 8.8819 1.4631 1.4631 9.4519 11.0719 11.0719 1.6038 -0.933 -0.067 -0.0057 0.799 0.799 1.299 0.299 -0.067 1.6651 1.799 -0.201 -0.067 1.6651 1.299 0.299 0.799 -0.933 -1.799 -1.799 -0.6039 2.202 2.419 -0.821 2.202 0.799 1.609 -0.011 -2.336 -2.336 -1.2621 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 15 6 7 6 8 9 10 8 11 12 13 14 15 16 17 17 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 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 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0612A3848983C366CD80C26A2E4B19B863A28E4C011E8E887B0C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-propenoic acid [3-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acrylic acid [3-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H11NO2S/c1-2-15(18)19-12-7-5-6-11(10-12)16-17-13-8-3-4-9-14(13)20-16/h2-10H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FPCNWIRUSGJZPP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.05104977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC(=O)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC(=O)OC1=CC=CC(=C1)C2=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 2021.05.07 281.05104977 20 0 0 0 0 0 0 0 1 -1