6218519 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 48 49 50 51 52 17 16 8 8 8 8 8 7 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 6 -1 10 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 26 28 28 29 30 30 31 31 32 32 33 33 33 34 29 11 16 14 26 15 33 27 10 10 13 16 27 28 45 24 13 20 17 18 19 22 15 21 17 23 35 21 36 23 37 24 38 39 25 40 41 25 42 27 43 44 29 30 31 32 46 34 47 34 48 49 50 51 52 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 19 12 37 23 41 16 2 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 48 49 50 51 52 15.4939 6.4103 12.4939 11.4939 14.4939 2 2.866 6.4103 14.4939 2.866 5.4641 9.4939 5.4641 11.4939 10.9939 6.9939 9.9939 9.9939 8.4939 4.5981 10.9939 4.5981 7.9939 3.732 3.732 12.9939 13.9939 15.4939 15.9939 15.9939 16.9939 16.9939 10.9939 17.4939 9.6839 9.6839 8.1839 4.5981 11.3039 4.5981 8.3039 3.1951 13.1016 12.4113 14.1839 15.6839 17.3039 17.3039 10.457 10.6839 11.5309 18.1139 -0.134 1.5368 -0.134 -1.866 -0.134 1.232 2.732 -0.0727 1.5981 1.732 1.232 -0.134 0.2321 -0.134 -1 0.7321 -1 0.7321 -0.134 1.732 0.7321 -0.2679 0.7321 1.232 0.2321 0.7321 0.7321 1.5981 0.7321 2.4641 0.7321 2.4641 -2.732 1.5981 -1.5369 1.269 -0.6709 2.3521 1.269 -0.8879 1.269 -0.0779 1.3426 0.9441 2.135 3.001 0.1951 3.001 -2.422 -3.269 -3.042 1.5981 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 11 11 12 12 13 14 14 15 18 20 22 24 28 28 29 30 31 32 11 16 13 16 13 20 17 18 22 15 21 17 21 24 25 25 29 30 31 32 34 34 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 738 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004400000000000000000000000001600000003060C000000000005801F400001E06140000000C0EA1DE2232C7B2D85408AD032572570283F8A0612F3868983C76EE9A0F26A2E5B39FC7382EE4D411FAE80790C0100E20008100200041104001020040008220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)vinyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-chlorophenyl)-2-[2-methoxy-4-[(<I>E</I>)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)vinyl]phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H18ClN3O5S/c1-32-21-12-15(7-11-24-27-19-9-8-16(28(30)31)13-22(19)34-24)6-10-20(21)33-14-23(29)26-18-5-3-2-4-17(18)25/h2-13H,14H2,1H3,(H,26,29)/b11-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZRHTVMFMRZUIQ-YRNVUSSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.0655696 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H18ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=CC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])OCC(=O)NC4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C/C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])OCC(=O)NC4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.0655696 34 0 0 0 1 1 0 0 1 -1