45920872 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 44 45 46 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 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 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 26 26 26 14 19 20 8 11 12 26 19 21 27 8 9 10 28 29 30 31 32 33 34 35 36 12 14 15 15 16 17 16 37 38 18 39 19 27 21 22 23 24 40 25 41 25 42 43 44 45 46 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 17 13 39 18 19 27 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 42 43 44 45 46 6.7619 4.6783 4.7619 3.7619 4.6783 7.2619 4.7619 5.2619 5.2619 3.7619 5.2619 4.7619 6.2619 6.2619 5.2619 6.7619 6.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 3.2619 6.7619 5.3819 5.7368 5.7368 4.7249 5.5719 5.7988 3.7619 3.1419 3.7619 4.9519 7.3819 7.3819 2.866 2.866 1.4631 1.4631 2.7249 2.9519 3.7988 -1.732 3.4028 -1.732 0 1.7933 4.3301 -3.4641 -2.5981 -4.3301 -3.4641 -0.866 -0 0.866 -0.866 0.866 -0 1.732 2.5981 2.5981 3.0981 2.0981 3.5981 1.5981 3.0981 2.0981 -0.866 3.4641 -3.4641 -2.9966 -2.1996 -4.6401 -4.8671 -4.0201 -2.8441 -3.4641 -4.0841 1.403 -0 1.732 4.2181 0.9781 3.4081 1.7881 -0.556 -1.403 -1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 11 11 12 13 13 14 20 20 21 22 23 24 19 20 19 21 12 14 15 15 16 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 576 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 00000371E07B300040100000000000000000000000016000000030600000000000005801F400001E0440000001AD0CA1DE0232C7B2081408B40724624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100008A00000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-isobutoxy-5-methoxy-phenyl)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-(2-methylpropoxy)phenyl]-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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-isobutoxy-5-methoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19BrN2O2S/c1-13(2)12-26-20-16(22)9-14(10-18(20)25-3)8-15(11-23)21-24-17-6-4-5-7-19(17)27-21/h4-10,13H,12H2,1-3H3/b15-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CKZARVJVIDPNRD-NVNXTCNLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.03506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19BrN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC1=C(C=C(C=C1Br)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)COC1=C(C=C(C=C1Br)/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 2021.05.07 442.03506 27 0 0 0 1 1 0 0 1 -1