5389102 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 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 1 1 2 3 3 4 4 4 5 5 6 6 6 7 8 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 5 7 9 18 33 8 11 21 8 9 7 9 10 12 13 14 22 16 17 15 23 24 25 26 15 27 28 18 29 19 30 20 20 31 32 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 5 1 9 8 4 13 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 4.6783 4.9889 9.7619 6.7619 5.2619 3.732 3.732 6.2619 4.6783 2.866 7.7619 2.866 6.7619 2 2 8.2619 8.2619 9.2619 9.2619 9.7619 6.4519 2.866 2.866 7.2988 7.0719 6.2249 1.4631 1.4631 7.9519 7.9519 9.5719 10.3819 10.3819 -0.3833 2.1767 -2.1767 -0.4446 0.4214 0.9214 -0.0786 0.4214 1.2261 1.4214 -0.4446 -0.5786 1.2874 0.9214 -0.0786 -1.3106 0.4214 -1.3106 0.4214 -0.4446 -0.9815 2.0414 -1.1986 0.9774 1.8244 1.5974 1.2314 -0.3886 -1.8476 0.9583 0.9583 -0.4446 -2.1767 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 10 11 11 12 14 16 17 18 19 7 10 12 14 16 17 15 15 18 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3000400000000000000000000000000120000000306000000000000048014000001E04100800000C0C81D80032C782C002088802A4524000820000252A10088819066CC8082632E2959384710866D019E8D9C798D8838E00000002000400000000000400080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[1-(3-hydroxyanilino)ethylidene]benzothiophen-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[1-[(3-hydroxyphenyl)amino]ethylidene]-1-benzothiophen-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[1-(3-hydroxyanilino)ethylidene]benzothiophen-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13NO2S/c1-10(17-11-5-4-6-12(18)9-11)16-15(19)13-7-2-3-8-14(13)20-16/h2-9,17-18H,1H3/b16-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCKLWJOYMDIJSJ-YBEGLDIGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.06669983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C1C(=O)C2=CC=CC=C2S1)NC3=CC(=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C/1\C(=O)C2=CC=CC=C2S1)/NC3=CC(=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.06669983 20 0 0 0 1 1 0 0 1 -1