50884361 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 35 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 18 18 19 19 20 20 21 22 22 22 24 24 24 25 25 26 26 17 10 13 12 22 8 24 11 13 23 9 14 15 9 12 27 11 18 19 17 16 16 28 17 29 23 20 30 21 31 21 32 33 25 34 35 36 37 38 26 39 40 41 1 1 1 1 1 1 1 1 2 3 2 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 14 7 28 16 13 23 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 37 38 39 40 41 6.7619 4.6783 4.7619 3.7619 4.6783 7.2619 6.2619 4.7619 5.2619 3.732 3.732 5.2619 5.2619 6.7619 6.7619 6.2619 6.2619 2.866 2.866 2 2 5.2619 6.7619 3.2619 4.7619 5.2619 4.9519 7.3819 7.3819 2.866 2.866 1.4631 1.4631 5.7368 5.7368 2.7249 2.9519 3.7988 4.1419 4.9519 5.8819 -1.732 3.4028 -1.732 0 1.7933 4.3301 0.866 -0 0.866 3.0981 2.0981 -0.866 2.5981 1.732 -0 2.5981 -0.866 3.5981 1.5981 3.0981 2.0981 -2.5981 3.4641 -0.866 -3.4641 -4.3301 1.403 1.732 -0 4.2181 0.9781 3.4081 1.7881 -2.9966 -2.1996 -0.556 -1.403 -1.176 -3.4641 -4.8671 -4.3301 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 8 8 10 10 11 12 15 18 19 20 10 13 11 13 9 15 9 12 11 18 19 17 17 20 21 21 0 Compound Canonicalized 5 2011.01.31 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 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 00000371C07B300040100000000000000000000000016000000030600000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100008A00000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(4-allyloxy-3-bromo-5-methoxy-phenyl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromanyl-5-methoxy-4-prop-2-enoxy-phenyl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(4-allyloxy-3-bromo-5-methoxy-phenyl)-2-(1,3-benzothiazol-2-yl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15BrN2O2S/c1-3-8-25-19-15(21)10-13(11-17(19)24-2)9-14(12-22)20-23-16-6-4-5-7-18(16)26-20/h3-7,9-11H,1,8H2,2H3/b14-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITXJHGUEUQPPMD-ZROIWOOFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.00376 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15BrN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Br)OCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Br)OCC=C 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 2021.05.07 426.00376 26 0 0 0 1 1 0 0 1 -1