70160929 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 16 8 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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 8 11 5 6 9 11 5 10 12 13 7 22 23 15 24 25 9 17 18 14 26 14 16 27 19 28 29 30 31 32 19 35 20 33 21 34 36 21 37 38 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 10 4 26 14 11 29 3 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 4.6783 7.7619 4.6783 7.7619 8.2619 8.2619 7.7619 3.732 3.732 6.7619 5.2619 8.2619 9.2619 6.2619 8.2619 9.2619 2.866 2.866 9.7619 2 2 8.7368 8.7368 7.2869 7.2869 6.4519 7.9519 9.5719 6.5719 7.7249 8.5719 8.7988 2.866 2.866 9.5719 10.3819 1.4631 1.4631 2.9028 -0.5 1.2933 1.232 0.366 -1.366 -2.232 2.5981 1.5981 1.232 2.0981 2.0981 0.366 2.0981 -3.0981 2.0981 3.0981 1.0981 1.232 2.5981 1.5981 -1.7646 -0.9675 -1.8335 -2.6306 0.6951 2.635 -0.1709 2.635 -3.4081 -3.635 -2.7881 3.7181 0.4781 2.635 1.232 2.9081 1.2881 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 1 1 3 3 4 4 5 8 8 9 10 12 13 16 17 18 20 8 11 9 11 5 12 13 9 17 18 14 16 19 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07A200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E80790C0200E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-propoxyphenyl)vinyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-propoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-propoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-propoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-propoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-propoxyphenyl)vinyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NOS/c1-2-13-20-16-9-5-3-7-14(16)11-12-18-19-15-8-4-6-10-17(15)21-18/h3-12H,2,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RYTVJYLKVDJPGX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.10308534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC=CC=C1C=CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC=CC=C1C=CC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.10308534 21 0 0 0 1 0 1 0 1 -1