52918929 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 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 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 6 9 11 20 10 21 7 9 8 12 13 7 16 17 10 24 14 11 15 14 25 15 26 27 28 18 29 19 30 19 31 32 22 33 34 35 36 37 23 38 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 12 5 25 14 27 9 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 4.6783 10.7619 9.7619 4.6783 7.7619 3.732 3.732 8.2619 5.2619 9.2619 9.7619 6.7619 8.2619 6.2619 9.2619 2.866 2.866 2 2 11.2619 9.2619 12.2619 13.2619 7.9519 6.4519 7.9519 6.5719 9.5719 2.866 2.866 1.4631 1.4631 10.6793 11.3695 9.7988 8.9519 8.7249 13.8819 0.8047 -0.866 0.866 -0.8047 -0.866 0.5 -0.5 0 0 0 -0.866 -0.866 -1.732 0 -1.732 1 -1 0.5 -0.5 -1.732 1.732 -1.732 -1.732 0.5369 -1.403 -2.269 0.5369 -2.269 1.62 -1.62 0.81 -0.81 -1.9441 -2.3426 2.042 2.269 1.422 -1.732 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 8 10 11 13 16 17 18 6 9 7 9 8 13 7 16 17 10 11 15 15 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 458 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408E41B2462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3-methoxy-4-prop-2-ynoxy-phenyl)vinyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3-methoxy-4-prop-2-ynoxy-phenyl)ethenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3-methoxy-4-propargyloxy-phenyl)vinyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15NO2S/c1-3-12-22-16-10-8-14(13-17(16)21-2)9-11-19-20-15-6-4-5-7-18(15)23-19/h1,4-11,13H,12H2,2H3/b11-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ALNCPYMRXRNDOF-PKNBQFBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC#C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC#C 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 2021.05.07 321.08234989 23 0 0 0 1 1 0 0 1 -1