56337532 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 17 16 8 8 8 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 13 13 14 14 15 16 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 17 14 16 8 18 9 24 10 25 15 16 11 12 13 9 10 11 12 26 27 17 28 15 19 20 17 23 29 30 21 31 22 32 22 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 13 7 28 17 16 1 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 6.7619 4.6783 4.7619 3.7619 6.7619 4.6783 6.2619 5.2619 4.7619 6.2619 5.2619 6.7619 6.7619 3.732 3.732 5.2619 6.2619 5.2619 2.866 2.866 2 2 4.7619 3.2619 7.7619 4.9519 7.3819 7.3819 5.7368 5.7368 2.866 2.866 1.4631 1.4631 4.2249 4.4519 5.2988 2.7249 2.9519 3.7988 7.7619 8.3819 7.7619 3.3971 3.3358 -1.799 -0.067 -1.799 1.7264 0.799 -0.933 -0.067 -0.933 0.799 -0.067 1.6651 3.0311 2.0311 2.5311 2.5311 -2.6651 3.5311 1.5311 3.0311 2.0311 -3.5311 -0.933 -1.799 1.336 -0.067 1.6651 -3.0636 -2.2665 4.1511 0.9111 3.3411 1.7211 -3.2211 -4.068 -3.8411 -0.623 -1.47 -1.243 -2.419 -1.799 -1.179 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 8 9 10 14 14 15 19 20 21 14 16 15 16 11 12 9 10 11 12 15 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 450 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300044000000000000000000000000016000000030600000000000005801F400001E06000000000C0EA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19BC6382AE5C015EAE80790E01C0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-1-chloro-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-chloranyl-2-(4-ethoxy-3,5-dimethoxy-phenyl)ethenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18ClNO3S/c1-4-24-18-15(22-2)10-12(11-16(18)23-3)9-13(20)19-21-14-7-5-6-8-17(14)25-19/h5-11H,4H2,1-3H3/b13-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XEUFTIFEGUMREB-UKTHLTGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.0695923 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18ClNO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=C(C=C1OC)C=C(C2=NC3=CC=CC=C3S2)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=C(C=C1OC)/C=C(\C2=NC3=CC=CC=C3S2)/Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.0695923 25 0 0 0 1 1 0 0 1 -1