71253448 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 8 7 7 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 4 5 6 6 6 6 7 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 10 11 8 10 9 13 10 12 23 7 8 24 25 9 26 27 28 29 30 31 12 14 15 16 17 18 32 19 33 20 34 21 35 19 36 37 22 38 22 39 23 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 4.6783 6.2619 9.7619 4.6783 14.7619 7.7619 8.2619 6.7619 9.2619 5.2619 3.732 3.732 10.7619 2.866 2.866 11.2619 11.2619 2 2 12.2619 12.2619 12.7619 13.7619 8.3445 7.6542 7.6793 8.3695 6.1793 6.8695 9.8445 9.1542 2.866 2.866 10.9519 10.9519 1.4631 1.4631 12.5719 12.5719 2.0368 1.232 -1.366 0.4273 -1.366 0.366 -0.5 0.366 -0.5 1.232 1.732 0.7321 -1.366 2.232 0.2321 -0.5 -2.232 1.732 0.7321 -0.5 -2.232 -1.366 -1.366 0.5781 0.9766 -0.7121 -1.1106 0.154 -0.2446 -0.2879 0.1106 2.8521 -0.3879 0.0369 -2.769 2.042 0.4221 0.0369 -2.769 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 11 11 12 13 13 14 15 16 17 18 20 21 10 11 10 12 12 14 15 16 17 18 19 20 21 19 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 403 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A3848983C366C980CA6A2E4B19B8E3828E4C01148E80FD0C0000E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16N2O2S/c19-13-14-7-9-15(10-8-14)21-11-3-4-12-22-18-20-16-5-1-2-6-17(16)23-18/h1-2,5-10H,3-4,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZOTCHMDLILRYEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.09324893 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)OCCCCOC3=CC=C(C=C3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)OCCCCOC3=CC=C(C=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.09324893 23 0 0 0 0 0 0 0 1 -1