47112343 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 16 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 6 9 8 9 10 19 7 9 20 7 11 12 10 13 14 15 21 16 22 18 23 17 24 16 25 26 18 20 27 28 29 30 1 1 1 1 1 1 1 2 3 1 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 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 4.6783 6.2619 8.2619 4.6783 8.7619 3.732 3.732 6.7619 5.2619 7.7619 2.866 2.866 6.2619 8.2619 2 2 7.7619 6.7619 9.2619 8.2619 2.866 2.866 5.6419 8.8819 1.4631 1.4631 6.4519 9.2619 9.8819 9.2619 2.4698 1.6651 1.6651 0.8603 -2.6651 2.1651 1.1651 0.799 1.6651 0.799 2.6651 0.6651 -0.067 -0.067 2.1651 1.1651 -0.933 -0.933 1.6651 -1.799 3.2851 0.0451 -0.067 -0.067 2.4751 0.8551 -1.47 1.0451 1.6651 2.2851 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 8 8 10 11 12 13 14 15 17 6 9 7 9 7 11 12 10 13 14 15 16 18 17 16 18 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 383 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B8C302A64C0114AE80F90C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yloxy)-3-methoxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yloxy)-3-methoxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yloxy)-3-methoxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yloxy)-3-methoxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yloxy)-3-methoxy-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yloxy)-3-methoxy-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10N2O2S/c1-18-13-8-10(9-16)6-7-12(13)19-15-17-11-4-2-3-5-14(11)20-15/h2-8H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BUMOIBDPEXPNPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.04629874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.04629874 20 0 0 0 0 0 0 0 1 -1