52643219 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 44 16 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 10 13 7 8 11 13 28 29 12 14 16 9 30 31 12 17 21 22 11 19 20 32 15 15 33 28 18 34 18 35 36 23 37 24 38 25 39 26 40 24 41 42 27 29 27 43 44 1 1 1 1 1 2 3 3 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 14 6 33 15 13 28 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 44 6.9164 6 6.9164 9.5 2 8.5 5.5 7 4.5 5.9702 5.9702 7.5 7.5 9 8.5 9 7.5 8.5 5.1042 5.1042 4 4 4.2381 4.2381 3 3 2.5 9 2.5 5.3923 6.0826 7.19 9.62 9.62 7.19 8.81 5.1042 5.1042 4.31 4.31 3.7012 3.7012 2.69 1.88 2.1038 -1.299 0.4943 3.0311 0.433 -0.433 -2.1651 -1.299 -2.1651 1.799 0.799 -0.433 1.299 0.433 1.299 -1.299 -2.1651 -2.1651 2.299 0.299 -1.299 -3.0311 1.799 0.799 -1.299 -3.0311 -2.1651 2.1651 -0.433 -2.7756 -2.3771 0.1039 0.433 -1.299 -2.702 -2.702 2.919 -0.321 -0.7621 -3.568 2.109 0.489 -3.568 -2.1651 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 8 8 9 9 10 10 11 16 17 19 20 21 22 23 25 26 10 13 11 13 12 16 12 17 21 22 11 19 20 18 18 23 24 25 26 24 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C07B20004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0700E00000300000001000000060000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenoxy]methyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]phenoxy]methyl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenoxy]methyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H15N3OS/c25-14-18-6-3-7-19(11-18)16-28-21-8-4-5-17(13-21)12-20(15-26)24-27-22-9-1-2-10-23(22)29-24/h1-13H,16H2/b20-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPPQJGKOADYQPT-NDENLUEZSA-N 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 2021.05.07 393.09358328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H15N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=CC=C3)OCC4=CC(=CC=C4)C#N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=CC=C3)OCC4=CC(=CC=C4)C#N)/C#N 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 2021.05.07 393.09358328 29 0 0 0 1 1 0 0 1 -1