3878885 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 16 8 8 8 8 8 7 7 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 1 1 5 -1 9 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 23 23 24 25 25 26 26 27 28 29 29 29 30 30 30 22 23 14 15 21 27 29 9 9 11 12 13 21 22 42 20 22 24 14 31 32 15 33 34 16 17 35 36 37 38 18 21 19 39 20 40 20 41 24 25 26 27 43 28 44 28 45 30 46 47 48 49 50 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 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 48 49 50 7.2764 9.36 8.86 3.732 13.36 11.86 10.36 8.86 12.36 7.2764 10.86 9.36 10.86 10.36 8.86 10.36 11.86 10.86 12.36 11.86 9.36 7.86 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 2.866 2 11.3349 11.3349 9.4676 8.7774 10.2523 10.9426 8.385 8.385 12.17 10.55 12.98 9.17 5.4641 5.4641 4.0611 2.4675 3.2646 2.31 1.4631 1.69 2.1038 -3.0311 -0.433 2.299 2.1651 3.0311 -1.299 1.299 2.1651 0.4943 -2.1651 -1.299 -0.433 -3.0311 -2.1651 0.433 -0.433 1.299 0.433 1.299 0.433 1.299 1.799 0.799 2.299 0.299 1.799 0.799 1.799 2.299 -2.5636 -1.7665 -0.6885 -1.087 -3.6417 -3.2431 -1.7665 -2.5636 -0.9699 1.836 0.433 1.836 2.919 -0.321 0.489 1.3241 1.3241 2.836 2.609 1.7621 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 13 13 16 17 18 19 23 23 24 25 26 27 22 23 22 24 16 17 18 19 20 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8004000000000000000000000000001600000003C608000000000005801F400001E04140000000C0CE1DE0633D7B3D85408AD032572770083F8A9652A3969983D3E6CDA8E26BAE4FD9B8739A8ECC113D8E9E7BCC8008E00408044000201000081008800040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholino-5-nitro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-morpholinyl)-5-nitrobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitro-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholino-5-nitro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N4O5S/c1-2-29-14-4-5-16-18(12-14)30-20(21-16)22-19(25)15-11-13(24(26)27)3-6-17(15)23-7-9-28-10-8-23/h3-6,11-12H,2,7-10H2,1H3,(H,21,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GRAYZGBSHBDAFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.11544092 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N4O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.11544092 30 0 0 0 0 0 0 0 1 -1