58291240 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 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 19 20 20 21 21 6 10 8 19 19 6 11 6 7 8 9 22 12 13 16 11 14 15 13 23 24 17 25 18 26 27 28 29 18 30 31 20 21 32 33 34 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 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 32 33 34 4.6783 6.2619 7.7619 4.6783 6.2619 5.2619 6.7619 6.7619 7.7619 3.732 3.732 7.7619 8.2619 2.866 2.866 8.2619 2 2 6.7619 6.2619 6.7619 6.4519 8.0719 8.8819 2.866 2.866 8.7988 8.5719 7.7249 1.4631 1.4631 5.6419 6.4519 7.3819 2.1038 -0.433 -1.299 0.4943 1.299 1.299 2.1651 0.433 2.1651 1.799 0.799 0.433 1.299 2.299 0.299 3.0311 1.799 0.799 -1.299 -2.1651 -3.0311 2.702 -0.1039 1.299 2.919 -0.321 2.7211 3.568 3.3411 2.109 0.489 -2.1651 -3.568 -3.0311 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 8 9 10 10 11 12 14 15 17 6 10 6 11 7 8 9 12 13 11 14 15 13 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 400 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 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0032CFB2081408AC0324F24C0083F8A0612A3848983C366CD80C26A2E4B19B863A28E6C011E8E88790C0600E20000200000801004000040000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)-4-methyl-phenyl] prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-propenoic acid [2-(1,3-benzothiazol-2-yl)-4-methylphenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)-4-methyl-phenyl] prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acrylic acid [2-(1,3-benzothiazol-2-yl)-4-methyl-phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13NO2S/c1-3-16(19)20-14-9-8-11(2)10-12(14)17-18-13-6-4-5-7-15(13)21-17/h3-10H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PPIVRKWBIXTAEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 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 CC1=CC(=C(C=C1)OC(=O)C=C)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)OC(=O)C=C)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 2021.05.07 295.06669983 21 0 0 0 0 0 0 0 1 -1