52239275 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 16 8 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 2 2 3 3 4 5 5 6 7 7 7 7 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 23 25 25 25 26 26 26 8 9 18 25 20 26 11 8 10 24 8 11 24 27 10 13 14 15 16 17 19 21 28 22 29 16 30 31 18 32 20 23 33 23 22 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 1 3 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 7 8 24 11 27 2 1 15 11 30 16 31 12 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 4.6783 11.2619 12.2619 6.2619 4.6783 7.2619 6.2619 5.2619 3.732 3.732 6.7619 9.2619 2.866 2.866 7.7619 8.2619 9.7619 10.7619 9.7619 11.2619 2 2 10.7619 6.7619 12.2619 12.7619 5.9519 2.866 2.866 8.0719 7.9519 9.4519 9.4519 1.4631 1.4631 11.0719 12.2619 12.8819 12.2619 12.2249 13.0719 13.2988 1.2377 0.433 -1.299 -1.299 -0.3717 2.1651 0.433 0.433 0.933 -0.067 -0.433 -1.299 1.433 -0.567 -0.433 -1.299 -0.433 -0.433 -2.1651 -1.299 0.933 -0.067 -2.1651 1.299 0.433 -2.1651 0.9699 2.053 -1.187 0.1039 -1.836 0.1039 -2.702 1.243 -0.377 -2.702 -0.187 0.433 1.053 -2.4751 -2.702 -1.8551 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 9 9 10 12 12 13 14 17 18 19 20 21 8 9 8 10 24 10 13 14 17 19 21 22 18 20 23 23 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000D0C81DE0232C7B2081408BC07A472440083F8A0612A3848983D36ECD80DA6AAE4B19B84302A64C011EAE98F90C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,2S)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxo-pent-4-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,2S)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxo-4-pentenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>,2<I>S</I>)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxopent-4-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,2S)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxopent-4-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,2S)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxidanylidene-pent-4-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,2S)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-keto-pent-4-enenitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N2O3S/c1-24-17-10-8-13(11-18(17)25-2)7-9-16(23)14(12-21)20-22-15-5-3-4-6-19(15)26-20/h3-11,14H,1-2H3/b9-7+/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIAAEPXFKRUTOM-KGXGESDWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.08816355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC(=O)C(C#N)C2=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/C(=O)[C@H](C#N)C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.08816355 26 1 1 0 1 1 0 0 1 -1