42335661 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 47 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 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 11 12 12 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 29 13 16 18 8 11 9 29 17 18 30 10 12 14 9 13 10 31 15 32 33 13 34 19 35 22 23 17 20 21 19 30 24 36 25 37 26 38 27 39 25 40 41 28 42 28 43 44 45 46 47 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 14 7 35 19 18 30 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 47 6.7619 4.6783 4.7619 3.7619 4.6783 7.2619 6.2619 5.2619 4.7619 5.2619 5.2619 6.7619 6.2619 6.7619 4.7619 3.732 3.732 5.2619 6.2619 2.866 2.866 3.7619 5.2619 2 2 3.2619 4.7619 3.7619 3.2619 6.7619 4.9519 5.7368 5.7368 7.3819 7.3819 2.866 2.866 3.4519 5.8819 1.4631 1.4631 2.6419 5.0719 3.4519 2.7249 2.9519 3.7988 -1.299 3.8358 -1.299 0.433 2.2264 4.7631 1.299 -0.433 0.433 1.299 -2.1651 0.433 -0.433 2.1651 -3.0311 3.5311 2.5311 3.0311 3.0311 4.0311 2.0311 -3.0311 -3.8971 3.5311 2.5311 -3.8971 -4.7631 -4.7631 -0.433 3.8971 1.836 -2.5636 -1.7665 0.433 2.1651 4.6511 1.4111 -2.4942 -3.8971 3.8411 2.2211 -3.8971 -5.3001 -5.3001 -0.123 -0.9699 -0.743 8 8 8 8 8 8 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 12 15 15 16 16 17 20 21 22 23 24 26 27 16 18 17 18 10 12 9 13 10 13 22 23 17 20 21 24 25 26 27 25 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 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 00000371E07B30004010000000000000000000000001600000003060C000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0300E20000110800045004000022100008A00000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-benzyloxy-3-bromo-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxy-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-(4-benzoxy-3-bromo-5-methoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17BrN2O2S/c1-28-21-13-17(12-19(25)23(21)29-15-16-7-3-2-4-8-16)11-18(14-26)24-27-20-9-5-6-10-22(20)30-24/h2-13H,15H2,1H3/b18-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AERJENTVXYIDCT-WQRHYEAKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.01941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H17BrN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.4 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)OCC4=CC=CC=C4 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)OCC4=CC=CC=C4 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 2021.05.07 476.01941 30 0 0 0 1 1 0 0 1 -1