56406794 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 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 10 12 6 8 11 12 23 6 13 24 25 26 27 9 14 15 9 16 28 11 19 20 17 23 29 30 17 31 18 32 18 33 34 35 21 36 22 37 22 38 39 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 14 7 31 17 34 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 4.6783 9.7619 4.6783 13.2619 11.2619 10.7619 7.7619 9.2619 8.2619 3.732 3.732 5.2619 12.2619 6.7619 8.2619 9.7619 6.2619 9.2619 2.866 2.866 2 2 12.7619 11.3695 10.6793 10.6542 11.3445 7.9519 12.1542 12.8445 6.4519 7.9519 10.3819 6.5719 9.5719 2.866 2.866 1.4631 1.4631 -0.0613 -0 -1.6708 2.5981 0.866 0 -1.732 -0.866 -0.866 -0.366 -1.366 -0.866 0.866 -1.732 -2.5981 -1.732 -0.866 -2.5981 0.134 -1.866 -0.366 -1.366 1.732 1.4766 1.0781 -0.6106 -0.2121 -0.3291 0.2554 0.654 -2.269 -3.135 -1.732 -0.3291 -3.135 0.754 -2.486 -0.056 -1.676 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 8 8 10 10 11 15 16 19 20 21 10 12 11 12 9 15 9 16 11 19 20 18 18 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 444 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0230C7B2081408B4072462440083F8A0612A3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(E)-2-(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-[(E)-2-(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>E</I>)-2-(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-[(E)-2-(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-[(E)-2-(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-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N2OS/c20-12-3-4-13-22-16-7-5-6-15(14-16)10-11-19-21-17-8-1-2-9-18(17)23-19/h1-2,5-11,14H,3-4,13H2/b11-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOAIBQPLOCZGEL-ZHACJKMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 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 C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)OCCCC#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)OCCCC#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 0 0 0 1 1 0 0 1 -1