7453840 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 16 8 8 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 24 24 24 16 18 6 7 9 24 17 18 25 13 14 26 9 11 10 12 15 10 27 12 28 29 30 31 32 33 34 35 19 36 17 20 21 19 25 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 3 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 15 8 36 19 25 18 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 4.6783 10.7619 9.7619 4.6783 7.2619 11.2619 9.7619 7.7619 9.2619 8.2619 9.2619 8.2619 12.2619 10.7619 6.7619 3.732 3.732 5.2619 6.2619 2.866 2.866 2 2 9.2619 6.7619 11.5719 7.9519 9.5719 7.9519 12.2619 12.8819 12.2619 11.2988 10.4519 10.2249 6.4519 2.866 2.866 1.4631 1.4631 8.7249 8.9519 9.7988 1.6708 -0 -1.732 0.0613 2.5981 0.866 -0 -0 -0.866 -0.866 0.866 0.866 0.866 1.732 0 1.366 0.366 0.866 0.866 1.866 -0.134 1.366 0.366 -2.5981 1.732 0.3291 -1.403 1.403 1.403 0.246 0.866 1.486 2.042 2.269 1.422 -0.5369 2.486 -0.754 1.676 0.056 -2.2881 -3.135 -2.9081 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 8 8 9 11 16 16 17 20 21 22 16 18 17 18 9 11 10 12 10 12 17 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 527 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C1CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxy-phenyl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O2S/c1-13(2)24-17-9-8-14(11-18(17)23-3)10-15(12-21)20-22-16-6-4-5-7-19(16)25-20/h4-11,13H,1-3H3/b15-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWEJDXSBVPGBMY-XNTDXEJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.10889899 25 0 0 0 1 1 0 0 1 -1