56401961 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 41 42 43 16 9 9 9 8 7 7 7 6 6 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 2 3 4 5 5 6 6 7 8 9 9 10 11 11 11 12 13 14 14 15 15 15 16 17 17 17 17 18 18 19 19 20 20 21 22 24 24 25 25 26 26 26 27 10 13 23 23 23 18 19 9 13 28 29 10 12 14 12 16 23 30 20 16 31 21 22 24 32 18 26 33 34 35 36 21 25 22 28 37 38 27 39 27 42 29 40 41 43 1 1 1 1 1 1 1 1 2 3 3 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 20 13 28 22 15 38 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 41 42 43 6.9164 2.5061 2.8721 3.8721 6 6.9164 9.5 2 5.9702 5.9702 4.2381 5.1042 7.5 5.1042 8.5 4.2381 4.5 5.5 7 8.5 7.5 9 3.3721 9 7.5 4 8.5 9 3 5.1042 5.1042 3.7012 4.6077 3.9174 5.3923 6.0826 7.19 9.62 9.62 3.8923 4.5826 7.19 8.81 0.4273 2.732 1.366 3.0981 -1.366 2.0368 2.9641 -3.0981 1.732 0.7321 1.732 2.232 1.232 0.2321 -0.5 0.7321 -2.232 -2.232 -1.366 1.232 -0.5 0.366 2.232 -1.366 -2.232 -3.0981 -2.232 2.0981 -3.0981 2.8521 -0.3879 0.4221 -1.6215 -2.02 -2.8426 -2.4441 0.0369 0.366 -1.366 -3.7087 -3.3101 -2.769 -2.769 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 10 11 11 14 15 15 19 19 24 25 10 13 9 13 10 12 14 12 16 16 21 24 21 25 27 27 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B218040000000000000000000000000016000000030600000000000005801F400001F04000000000C0CA1DE1230C7B2081408B40724624400A3F8A0612A3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0100E10000140000001002000028000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]vinyl]phenoxy]butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(<I>Z</I>)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]vinyl]phenoxy]butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H14F3N3OS/c22-21(23,24)16-6-7-19-18(12-16)27-20(29-19)15(13-26)10-14-4-3-5-17(11-14)28-9-2-1-8-25/h3-7,10-12H,1-2,9H2/b15-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BFWZLWVJRCWFAO-GDNBJRDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.08096774 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H14F3N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)OCCCC#N)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)OCCCC#N)/C=C(/C#N)\C2=NC3=C(S2)C=CC(=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.08096774 29 0 0 0 1 1 0 0 1 -1