52440879 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 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 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 11 11 12 13 13 14 14 15 16 18 18 19 19 20 20 20 21 21 22 23 23 23 25 25 25 17 11 15 8 20 10 25 12 15 24 9 13 14 9 10 26 17 12 18 19 16 27 17 28 16 24 21 29 22 30 23 31 32 22 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 3 2 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 13 7 27 16 15 24 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 6.7619 4.6783 3.7619 4.7619 4.6783 7.2619 6.2619 4.7619 5.2619 5.2619 3.732 3.732 6.7619 6.7619 5.2619 6.2619 6.2619 2.866 2.866 3.2619 2 2 2.2619 6.7619 5.2619 4.9519 7.3819 7.3819 2.866 2.866 3.1542 3.8445 1.4631 1.4631 2.2619 1.6419 2.2619 4.7249 5.5719 5.7988 -2.5981 2.5368 -0.866 -2.5981 0.9273 3.4641 0 -0.866 0 -1.732 2.232 1.232 0.866 -0.866 1.732 1.732 -1.732 2.732 0.7321 -1.732 2.232 1.232 -1.732 2.5981 -3.4641 0.5369 0.866 -0.866 3.352 0.1121 -2.3426 -1.9441 2.542 0.9221 -1.112 -1.732 -2.3521 -3.7741 -4.001 -3.1541 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 11 11 12 14 18 19 21 11 15 12 15 9 14 9 10 17 12 18 19 17 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 535 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 00000371C07B300040100000000000000000000000016000000030600000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100008A00000000000000 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-5-ethoxy-4-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-ethoxy-4-methoxyphenyl)-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-ethoxy-4-methoxyphenyl)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-ethoxy-4-methoxyphenyl)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-ethoxy-4-methoxy-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-5-ethoxy-4-methoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15BrN2O2S/c1-3-24-16-10-12(9-14(20)18(16)23-2)8-13(11-21)19-22-15-6-4-5-7-17(15)25-19/h4-10H,3H2,1-2H3/b13-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YHERJZFJLJNOTG-JYRVWZFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.00376 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15BrN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Br)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Br)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 2021.05.07 414.00376 25 0 0 0 1 1 0 0 1 -1