50886680 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 17 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 12 12 12 13 13 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 30 14 21 17 19 9 12 10 30 18 19 31 11 13 16 10 14 11 32 15 33 34 14 35 21 22 20 36 18 23 24 20 31 27 28 37 25 38 26 39 26 40 41 29 42 29 43 44 45 46 47 1 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 16 8 36 20 19 31 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 3.2619 4.6783 4.7619 3.7619 4.6783 7.2619 6.2619 5.2619 4.7619 5.2619 5.2619 6.7619 6.2619 4.7619 6.7619 3.732 3.732 5.2619 6.2619 3.7619 5.2619 2.866 2.866 2 2 3.2619 4.7619 3.7619 3.2619 6.7619 4.9519 5.7368 5.7368 7.3819 7.3819 5.8819 2.866 2.866 1.4631 1.4631 2.6419 5.0719 3.4519 2.7249 2.9519 3.7988 -1.299 -2.1651 3.8358 -1.299 0.433 2.2264 4.7631 1.299 -0.433 0.433 1.299 -2.1651 0.433 -0.433 -3.0311 2.1651 3.5311 2.5311 3.0311 3.0311 -3.0311 -3.8971 4.0311 2.0311 3.5311 2.5311 -3.8971 -4.7631 -4.7631 -0.433 3.8971 1.836 -2.5636 -1.7665 0.433 2.1651 -3.8971 4.6511 1.4111 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 3 3 6 6 8 8 9 9 10 13 15 15 17 17 18 21 22 23 24 25 27 28 17 19 18 19 11 13 10 14 11 14 21 22 18 23 24 27 28 25 26 26 29 29 0 Compound Canonicalized 5 2011.01.31 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 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 00000371E07B30004410000000000000000000000001600000003060C000000000005801F400001E0640000001AC0EA1DE2232C7B2081408B40724624400A3F8A0612F3C48983C36EEB80DA6A2E5B39B86382AE4C011EAEA1790C0300E20000110800145004000022100028A00000000000000 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-[(2-chlorophenyl)methoxy]-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-4-[(2-chlorophenyl)methoxy]-5-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-4-[(2-chlorophenyl)methoxy]-5-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-4-[(2-chlorophenyl)methoxy]-5-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-4-[(2-chlorophenyl)methoxy]-5-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-4-(2-chlorobenzyl)oxy-5-methoxy-phenyl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H16BrClN2O2S/c1-29-21-12-15(10-17(13-27)24-28-20-8-4-5-9-22(20)31-24)11-18(25)23(21)30-14-16-6-2-3-7-19(16)26/h2-12H,14H2,1H3/b17-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWOROOJDHATWPU-YVLHZVERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.98044 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H16BrClN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.8 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=C4Cl 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=C4Cl 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 2021.05.07 509.98044 31 0 0 0 1 1 0 0 1 -1