42555439 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 16 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 6 8 10 20 12 21 7 8 9 11 13 7 16 17 14 10 22 12 14 23 15 15 24 25 26 18 27 19 28 19 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 5 23 14 8 25 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 4.6783 6.7619 4.7619 4.6783 6.2619 3.732 3.732 5.2619 6.7619 6.2619 6.7619 5.2619 5.2619 6.2619 4.7619 2.866 2.866 2 2 7.7619 3.7619 7.3819 7.3819 4.9519 6.5719 4.1419 2.866 2.866 1.4631 1.4631 7.7619 8.3819 7.7619 3.7619 3.1419 3.7619 2.4698 -2.6651 -2.6651 0.8603 -0.067 2.1651 1.1651 1.6651 -0.933 -1.799 0.799 -1.799 -0.067 1.6651 -0.933 2.6651 0.6651 2.1651 1.1651 -2.6651 -2.6651 -0.933 0.799 0.4699 2.202 -0.933 3.2851 0.0451 2.4751 0.8551 -3.2851 -2.6651 -2.0451 -2.0451 -2.6651 -3.2851 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 7 9 10 12 13 16 17 18 6 8 7 8 9 13 7 16 17 10 12 15 15 18 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B84302A64C011EAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>Z</I>)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15NO2S/c1-19-14-9-7-12(11-15(14)20-2)8-10-17-18-13-5-3-4-6-16(13)21-17/h3-11H,1-2H3/b10-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CQLOJCHQXFGESP-NTMALXAHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)/C=C\C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.08234989 21 0 0 0 1 1 0 0 1 -1