58291273 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 13 14 15 16 16 17 18 19 19 20 20 6 7 13 18 18 6 8 6 9 10 8 11 12 14 21 15 22 16 23 17 24 14 15 25 26 17 27 28 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 1 2 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 9.2619 9.2619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 2.866 2.866 8.2619 7.7619 7.7619 2 2 9.7619 10.7619 11.2619 6.4519 6.4519 2.866 2.866 8.0719 8.0719 1.4631 1.4631 11.0719 10.9519 11.8819 1.1708 0.366 -1.366 -0.4387 0.366 0.366 0.866 -0.134 -0.5 1.232 1.366 -0.634 0.366 -0.5 1.232 0.866 -0.134 -0.5 -0.5 -1.366 -1.0369 1.769 1.986 -1.254 -1.0369 1.769 1.176 -0.444 0.0369 -1.903 -1.366 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 13 16 6 7 6 8 9 10 8 11 12 14 15 16 17 14 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0612A3848983C366CD80C26A2E4B19B863A28E4C011E8E88790D0020E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propenoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acrylic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11NO2S/c1-2-15(18)19-12-9-7-11(8-10-12)16-17-13-5-3-4-6-14(13)20-16/h2-10H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AMBPPLCGLSEDOY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.05104977 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)OC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)OC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.05104977 20 0 0 0 0 0 0 0 1 -1