51923846 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 35 36 37 38 39 16 16 8 8 8 8 7 6 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 5 -1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 23 23 23 24 24 24 8 10 11 23 19 24 18 36 25 25 9 10 9 16 17 11 13 13 14 15 26 18 27 20 28 21 29 22 30 19 20 31 22 32 33 25 34 35 37 38 39 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 11 2 10 13 26 12 2 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 35 36 37 38 39 4.6783 6.7619 4.7619 3.7619 9.2619 7.7619 4.6783 3.732 3.732 5.2619 6.2619 6.2619 6.7619 5.2619 6.7619 2.866 2.866 4.7619 5.2619 6.2619 2 2 7.7619 5.2619 8.2619 7.3819 4.9519 7.3819 2.866 2.866 6.5719 1.4631 1.4631 7.6542 8.3445 3.4519 4.7249 5.5719 5.7988 2.1038 2.1651 -3.0311 -1.299 3.0311 3.8971 0.4943 1.799 0.799 1.299 1.299 -0.433 0.433 -0.433 -1.299 2.299 0.299 -1.299 -2.1651 -2.1651 1.799 0.799 2.1651 -3.8971 3.0311 0.433 0.1039 -1.299 2.919 -0.321 -2.702 2.109 0.489 1.5545 1.953 -1.836 -4.2071 -4.434 -3.5871 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 9 12 12 14 15 16 17 18 19 21 8 10 9 10 9 16 17 14 15 18 20 21 22 19 20 22 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A380060000000000000000000000000016000000030600000000000005801F400001E04000800000C0C85DE02B2CFB2081608AC0324F24C0083F8A0612A3848983C36EC980D26A2E6B19B84702B64C011EBF80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]sulfanylacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]thio]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]sulfanylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]sulfanylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]sulfanylethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]thio]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15NO4S2/c1-23-14-7-6-11(8-13(14)20)9-16(24-10-17(21)22)18-19-12-4-2-3-5-15(12)25-18/h2-9,20H,10H2,1H3,(H,21,22)/p-1/b16-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBULWNKDNXYVAH-CXUHLZMHSA-M 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 2021.05.07 372.03642527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14NO4S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)[O-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)/C=C(\C2=NC3=CC=CC=C3S2)/SCC(=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.03642527 25 0 0 0 1 1 0 0 1 -1