56454906 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 16 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 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 6 9 15 21 5 9 23 6 8 10 8 11 16 24 13 11 25 26 14 17 18 14 27 28 19 20 29 30 31 19 32 20 33 34 35 22 23 36 37 38 39 1 1 1 1 1 2 3 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 21 2 22 23 36 3 1 13 9 27 14 28 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 35 36 37 38 39 5.5443 11.6279 5.5443 14.1279 4.5981 4.5981 2.866 3.732 6.1279 3.732 2.866 8.6279 7.1279 7.6279 10.6279 2 9.1279 9.1279 10.1279 10.1279 12.1279 11.6279 13.1279 3.732 3.732 2.3291 7.4379 7.3179 2.31 1.4631 1.69 8.8179 8.8179 10.4379 10.4379 11.5079 11.091 11.3179 12.1648 -0.0057 -0.067 1.6038 -0.933 1.299 0.299 1.299 1.799 0.799 -0.201 0.299 -0.067 0.799 -0.067 -0.067 1.799 -0.933 0.799 -0.933 0.799 -0.933 -1.799 -0.933 2.419 -0.821 -0.011 1.336 -0.6039 2.336 2.109 1.2621 -1.47 1.336 -1.47 1.336 -0.933 -1.489 -2.336 -2.109 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 1 1 3 3 5 5 6 7 7 10 12 12 15 15 17 18 21 6 9 5 9 6 8 10 8 11 11 17 18 19 20 19 20 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C1CA1DE0232C7B2081408B4072462440083F8A0612A3848983C366C980CA6A2E4B19B863828E4C011E8E80790C0000E30000040000001006000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy]propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>E</I>)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy]propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N2OS/c1-13-3-9-18-17(11-13)21-19(23-18)10-6-15-4-7-16(8-5-15)22-14(2)12-20/h3-11,14H,1-2H3/b10-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HXVXYWHWCCSGAM-UXBLZVDNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.09833431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)SC(=N2)C=CC3=CC=C(C=C3)OC(C)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)SC(=N2)/C=C/C3=CC=C(C=C3)OC(C)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.09833431 23 1 0 1 1 1 0 0 1 -1