55771972 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 40 16 9 9 8 8 7 6 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 1 1 1 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 20 21 21 22 23 24 24 25 10 13 19 23 16 40 16 10 14 8 9 26 27 11 28 29 10 12 16 30 31 15 32 14 17 18 19 20 21 33 22 34 24 23 35 22 36 37 25 25 38 39 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 9 7 10 12 15 32 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 35 36 37 38 39 40 4.6783 7.7619 9.7619 6.7619 5.2619 4.6783 6.7619 6.2619 6.2619 5.2619 6.7619 6.7619 3.732 3.732 7.7619 6.2619 2.866 2.866 8.2619 8.2619 2 2 9.2619 9.2619 9.7619 7.2368 7.2368 5.7869 5.7869 7.2368 7.2368 6.4519 2.866 2.866 7.9519 1.4631 1.4631 9.5719 10.3819 6.4519 -0.3298 -3.7326 -0.2685 3.1956 2.3296 -1.9392 -0.2685 0.5976 -1.1345 -1.1345 1.4636 -2.0005 -0.6345 -1.6345 -2.0005 2.3296 -0.1345 -2.1345 -2.8665 -1.1345 -0.6345 -1.6345 -1.1345 -2.8665 -2.0005 -0.667 0.1301 0.9961 0.199 1.065 1.8621 -2.5375 0.4855 -2.7545 -0.5976 -0.3245 -1.9445 -3.4035 -2.0005 3.7326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 13 13 14 15 15 17 18 19 20 21 23 24 10 13 10 14 14 17 18 19 20 21 22 24 23 22 25 25 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A318040000000000000000000000000016000000030600000000000005801F400001F04000800000C0881DE0830C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C80798C8000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)-5-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-[2,5-bis(fluoranyl)phenyl]hex-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15F2NO2S/c20-14-8-9-15(21)13(11-14)10-12(4-3-7-18(23)24)19-22-16-5-1-2-6-17(16)25-19/h1-2,5-6,8-11H,3-4,7H2,(H,23,24)/b12-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BLDVLKVUCYNHQX-ZRDIBKRKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.07915622 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15F2NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=C(C=CC(=C3)F)F)CCCC(=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=C(C=CC(=C3)F)F)/CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.07915622 25 0 0 0 1 1 0 0 1 -1