50884804 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 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 13 13 14 14 15 16 17 18 18 18 19 19 20 20 21 21 21 22 22 23 24 24 24 25 25 25 12 14 16 8 18 9 21 15 16 26 10 11 13 9 10 12 27 12 28 17 29 15 19 20 17 26 24 30 31 22 32 23 33 25 34 35 23 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 13 7 29 17 16 26 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 6.7619 4.6783 3.7619 4.7619 4.6783 7.2619 6.2619 4.7619 5.2619 5.2619 6.7619 6.2619 6.7619 3.732 3.732 5.2619 6.2619 3.2619 2.866 2.866 5.2619 2 2 2.2619 4.7619 6.7619 4.9519 7.3819 7.3819 3.1542 3.8445 2.866 2.866 5.7368 5.7368 1.4631 1.4631 2.2619 1.6419 2.2619 4.2249 4.4519 5.2988 -2.1651 2.9698 -0.433 -2.1651 1.3603 3.8971 0.433 -0.433 -1.299 0.433 -0.433 -1.299 1.299 2.6651 1.6651 2.1651 2.1651 -1.299 3.1651 1.1651 -3.0311 2.6651 1.6651 -1.299 -3.8971 3.0311 0.9699 -0.433 1.299 -1.9096 -1.5111 3.7851 0.5451 -3.4296 -2.6326 2.9751 1.3551 -0.679 -1.299 -1.919 -3.5871 -4.434 -4.2071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 8 8 9 11 14 14 15 19 20 22 14 16 15 16 10 11 9 10 12 12 15 19 20 22 23 23 0 Compound Canonicalized 5 2011.01.31 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 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 00000371E07B300040100000000000000000000000016000000030600000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100008A00000000000000 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-4,5-diethoxy-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-4,5-diethoxyphenyl)-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-4,5-diethoxyphenyl)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-4,5-diethoxyphenyl)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-4,5-diethoxy-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-4,5-diethoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17BrN2O2S/c1-3-24-17-11-13(10-15(21)19(17)25-4-2)9-14(12-22)20-23-16-7-5-6-8-18(16)26-20/h5-11H,3-4H2,1-2H3/b14-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZBKGUXLDHMABI-ZROIWOOFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.01941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17BrN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.3 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)OCC 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)OCC 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 2021.05.07 428.01941 26 0 0 0 1 1 0 0 1 -1