50885561 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 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 18 18 19 19 20 20 21 23 23 23 24 24 24 25 26 17 8 10 14 23 12 24 9 10 22 11 13 15 9 18 19 16 12 27 14 16 28 17 17 29 22 20 30 21 31 21 32 33 25 34 35 36 37 38 26 39 1 1 1 1 1 1 1 1 2 3 2 1 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 13 7 28 16 10 22 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 6.7619 4.6783 4.7619 3.7619 4.6783 7.2619 6.2619 3.732 3.732 5.2619 5.2619 4.7619 6.7619 5.2619 6.7619 6.2619 6.2619 2.866 2.866 2 2 6.7619 5.2619 3.2619 4.7619 4.2619 4.9519 7.3819 7.3819 2.866 2.866 1.4631 1.4631 5.7368 5.7368 2.7249 2.9519 3.7988 3.9519 -1.4636 3.6713 -1.4636 0.2685 2.0618 4.5986 1.1345 3.3665 2.3665 2.8665 1.1345 0.2685 2.0005 -0.5976 0.2685 2.8665 -0.5976 3.8665 1.8665 3.3665 2.3665 3.7326 -2.3296 -0.5976 -3.1956 -4.0617 1.6714 2.0005 0.2685 4.4865 1.2465 3.6765 2.0565 -2.7281 -1.9311 -0.2876 -1.1345 -0.9076 -4.5986 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 12 14 15 18 19 20 8 10 9 10 11 15 9 18 19 12 14 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 2021.05.07 622 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 00000371C07B300040100000000000000000000000016000000030600000000000005801F400001E0440000001AC0CA1DE0232C7B2081408F41F24624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100008A00000000000000 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-methoxy-4-prop-2-ynoxy-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-prop-2-ynoxyphenyl)-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-ynoxyphenyl)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-ynoxyphenyl)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-ynoxy-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-methoxy-4-propargyloxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H13BrN2O2S/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/h1,4-7,9-11H,8H2,2H3/b14-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XYWJVDXDJOLPFW-ZROIWOOFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.98811 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H13BrN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.3 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 2021.05.07 423.98811 26 0 0 0 1 1 0 0 1 -1