9578073 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 53 54 55 56 57 17 17 17 17 17 17 17 17 16 16 8 8 8 8 8 7 7 7 7 7 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 14 -1 17 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 27 28 29 30 33 33 33 34 34 34 36 38 38 38 27 28 29 30 31 37 37 37 21 25 20 35 16 32 33 35 32 17 17 24 26 32 38 54 35 36 36 22 23 24 39 40 41 42 43 44 45 46 47 48 27 28 30 29 31 31 34 49 50 51 52 53 37 55 56 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 16 -1 11 24 21 45 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 51 52 53 54 55 56 57 2.269 5.7331 5.7331 2.269 4.001 6.7365 7.3786 6.1185 1.403 4.1674 4.8671 2.9074 5.7331 4.8671 3.135 4.001 4.001 6.5991 4.6674 5.1674 2.269 1.769 2.769 3.135 0.5369 4.001 3.135 4.8671 4.8671 3.135 4.001 5.7331 2.1642 1.2132 3.8584 5.4764 6.4275 7.4651 2.3059 1.459 1.232 2.232 3.079 3.3059 3.135 0.8469 0 0.2269 1.8732 2.6528 1.4048 0.6235 1.0216 6.5991 7.1551 8.0021 7.7751 7.2111 7.2111 5.2111 5.2111 4.2111 0.309 1.5691 2.2111 11.6141 0 12.6141 1.2601 11.1141 8.7111 8.7111 12.1141 8.2111 12.6141 1.5388 0 12.1141 12.9801 11.2481 12.6141 12.1141 7.2111 6.7111 6.7111 5.7111 5.7111 5.2111 12.1141 0.5909 0.9 0.9511 0.9511 1.2601 12.1141 13.2901 13.5171 12.6701 10.9381 10.7111 11.5581 13.2341 12.651 12.4241 11.5772 0.0435 0.2092 1.4896 1.0916 0.3103 13.2341 11.5772 11.8041 12.651 8 8 8 8 8 8 8 8 8 8 8 10 10 19 19 20 26 26 27 28 29 30 20 35 35 36 36 27 28 30 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 553 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80067800000000000000000000000016000000030000000000000000001C000001E06144000000C0AE1D3A683D886D85408AD0016617F0082D0092004B8218AC028468B882822819291C8200060820008C8071000000000005000028000140000A00005000028000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate;1,2,3,4,5-pentachloro-6-nitro-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester;1,2,3,4,5-pentachloro-6-nitrobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole;[(<I>E</I>)-(2-methyl-2-methylsulfanylpropylidene)amino] <I>N</I>-methylcarbamate;1,2,3,4,5-pentachloro-6-nitrobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;1,2,3,4,5-pentachloro-6-nitrobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate;1,2,3,4,5-pentakis(chloranyl)-6-nitro-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester;1,2,3,4,5-pentachloro-6-nitro-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H14N2O2S.C6Cl5NO2.C5H5Cl3N2OS/c1-7(2,12-4)5-9-11-6(10)8-3;7-1-2(8)4(10)6(12(13)14)5(11)3(1)9;1-2-11-4-9-3(10-12-4)5(6,7)8/h5H,1-4H3,(H,8,10);;2H2,1H3/b9-5+;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GWRDBJPPNWHLIC-KJDUPKRESA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 732.827682 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19Cl8N5O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=NC(=NS1)C(Cl)(Cl)Cl.CC(C)(C=NOC(=O)NC)SC.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=NC(=NS1)C(Cl)(Cl)Cl.CC(C)(/C=N/OC(=O)NC)SC.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 185 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 728.833583 38 0 0 0 1 1 0 0 3 2