24633036 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 9 9 9 8 8 7 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 2 3 4 5 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 15 16 16 17 18 18 18 19 19 20 21 21 23 24 24 25 26 28 28 28 29 12 15 22 22 22 29 29 23 28 25 29 11 15 27 12 14 16 14 17 22 30 19 17 31 32 20 21 24 20 27 33 23 34 25 26 35 26 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 19 15 27 20 33 18 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 40 6.4103 2 2.366 3.366 13.9939 12.4939 11.4939 12.4939 6.4103 8.9939 5.4641 5.4641 3.732 4.5981 6.9939 4.5981 3.732 9.4939 7.9939 8.4939 9.9939 2.866 10.9939 9.9939 11.4939 10.9939 8.4939 10.9939 12.9939 4.5981 4.5981 3.1951 8.1839 9.6839 9.6839 11.3039 10.457 10.6839 11.5309 13.3039 -0.0057 2.299 0.933 2.6651 0.799 1.6651 -1.799 -0.067 1.6038 2.5311 1.299 0.299 1.299 1.799 0.799 -0.201 0.299 -0.067 0.799 -0.067 -0.933 1.799 -0.933 0.799 -0.067 0.799 1.6651 -2.6651 0.799 2.419 -0.821 -0.011 -0.6039 -1.47 1.336 1.336 -2.3551 -3.202 -2.9751 0.2621 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 11 11 12 13 13 16 18 18 21 23 24 25 12 15 11 15 12 14 16 14 17 17 21 24 23 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31C040000000000000000000000000016000000030600000000000005801F400001F04000000000C0C81DE1232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B84302A64C011EAE80790C0100E30000140000041006000028000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[4-(difluoromethoxy)-3-methoxy-phenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[4-[bis(fluoranyl)methoxy]-3-methoxy-phenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[4-(difluoromethoxy)-3-methoxy-phenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H11F5N2O2S/c1-27-15-7-10(2-4-14(15)28-18(20)21)6-11(9-25)17-26-13-8-12(19(22,23)24)3-5-16(13)29-17/h2-8,18H,1H3/b11-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBVSDAAAFVEBEL-IZZDOVSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.04613958 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H11F5N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)OC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.04613958 29 0 0 0 1 1 0 0 1 -1