52456585 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 16 9 9 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 5 -1 1 1 2 2 3 4 5 6 7 7 8 8 9 10 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 23 23 23 8 10 11 23 20 22 24 24 9 10 9 14 15 11 13 13 18 19 25 16 26 17 27 17 28 29 20 30 21 31 22 22 32 24 33 34 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 11 2 10 13 25 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 4.6783 6.7619 3.7619 4.7619 9.2619 7.7619 4.6783 3.732 3.732 5.2619 6.2619 6.2619 6.7619 2.866 2.866 2 2 5.2619 6.7619 4.7619 6.2619 5.2619 7.7619 8.2619 7.3819 2.866 2.866 1.4631 1.4631 4.9519 7.3819 6.5719 7.6542 8.3445 1.6708 1.732 -1.732 -3.4641 2.5981 3.4641 0.0613 1.366 0.366 0.866 0.866 -0.866 0 1.866 -0.134 1.366 0.366 -0.866 -1.732 -1.732 -2.5981 -2.5981 1.732 2.5981 0 2.486 -0.754 1.676 0.056 -0.3291 -1.732 -3.135 1.1215 1.52 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 18 19 20 21 8 10 9 10 9 14 15 18 19 16 17 17 20 21 22 22 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 486 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 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 00000371C07A318060000000000000000000000000016000000030600000000000005801F400001F04000000000C0885DE08B0C9B2081008AC0324F24C0083F0A0610A3848983C3064980820A2E09191842008608000E8C8071080000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-[3,4-bis(fluoranyl)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-(3,4-difluorophenyl)vinyl]thio]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11F2NO2S2/c18-11-6-5-10(7-12(11)19)8-15(23-9-16(21)22)17-20-13-3-1-2-4-14(13)24-17/h1-8H,9H2,(H,21,22)/p-1/b15-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BEXSKYHFZIWSQG-OVCLIPMQSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.01210223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H10F2NO2S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=C(C=C3)F)F)SCC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=C(C=C3)F)F)/SCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.01210223 24 0 0 0 1 1 0 0 1 -1