56338555 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 40 41 42 43 44 45 46 47 16 8 8 8 8 7 6 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 13 13 14 15 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 16 8 22 9 24 10 25 20 26 14 16 11 12 15 9 10 11 12 27 28 14 18 19 17 29 17 30 20 31 21 32 21 33 23 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 7 29 17 30 16 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 40 41 42 43 44 45 46 47 6.4103 12.4939 11.4939 11.4939 2.866 6.4103 9.4939 11.4939 10.9939 10.9939 9.9939 9.9939 5.4641 5.4641 8.4939 6.9939 7.9939 4.5981 4.5981 3.732 3.732 12.9939 13.9939 10.9939 10.9939 2 9.6839 9.6839 8.1839 8.3039 4.5981 4.5981 3.1951 12.4113 13.1016 13.9939 14.6139 13.9939 11.5309 10.6839 10.457 10.457 10.6839 11.5309 1.69 1.4631 2.31 1.6708 -0 1.732 -1.732 1.866 0.0613 0 -0 0.866 -0.866 0.866 -0.866 1.366 0.366 0 0.866 0.866 1.866 -0.134 1.366 0.366 -0.866 -0.866 2.5981 -2.5981 1.366 1.403 -1.403 -0.5369 1.403 2.486 -0.754 0.056 -1.0781 -1.4766 -1.486 -0.866 -0.246 2.9081 3.135 2.2881 -2.2881 -3.135 -2.9081 1.903 1.056 0.8291 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 9 10 13 13 14 18 19 20 13 16 14 16 11 12 9 10 11 12 14 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807B0E01C0E2040010C000041004080021800008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-6-methoxy-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-6-methoxy-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(<I>E</I>)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-6-methoxy-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-6-methoxy-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-2-(4-ethoxy-3,5-dimethoxy-phenyl)ethenyl]-6-methoxy-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-6-methoxy-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21NO4S/c1-5-25-20-16(23-3)10-13(11-17(20)24-4)6-9-19-21-15-8-7-14(22-2)12-18(15)26-19/h6-12H,5H2,1-4H3/b9-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDAFMQGOWXANQM-RMKNXTFCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.11912932 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C(C=C1OC)C=CC2=NC3=C(S2)C=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C(C=C1OC)/C=C/C2=NC3=C(S2)C=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.11912932 26 0 0 0 1 1 0 0 1 -1