24891926 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 16 16 8 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 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 6 6 7 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 15 16 17 17 18 19 19 21 21 21 23 23 23 27 27 27 28 28 28 22 26 23 26 13 19 14 19 20 25 27 24 25 20 22 34 21 24 39 12 22 26 14 16 17 16 18 20 29 18 30 31 32 33 25 35 36 24 37 38 28 40 41 42 43 44 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 9.9929 8.3292 16.1828 16.1828 12.6385 3.5823 6.3402 4.9836 11.7725 6.1591 10.8019 9.8238 15.2366 15.2366 13.5045 14.3705 14.3705 13.5045 16.7664 12.6385 5.1646 10.9064 7.7414 6.7469 4.5768 9.3238 2.9945 2 14.3705 14.3705 12.9676 17.2273 17.2273 11.7725 4.6074 5.3355 8.2987 7.5706 6.4113 3.5518 2.8236 1.9352 1.3834 2.0648 -1.0884 -0.4498 -0.877 -2.4864 0.3183 1.6636 -0.6589 2.6817 -1.1817 1.0637 0.3128 0.5207 -1.1817 -2.1817 -1.1817 -0.6817 -2.6817 -2.1817 -1.6817 -0.6817 0.9591 -0.6817 0.3592 0.2547 1.7682 -0.3453 2.4726 2.3681 -0.0617 -3.3017 -2.4917 -2.0964 -1.267 -1.8017 0.6874 0.3632 0.631 0.9552 1.6301 2.7444 3.0686 2.9847 2.3033 1.7515 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 13 13 14 15 15 17 22 26 12 22 26 14 16 17 16 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80060000000000000000000000000016240000030000000000000004801C000001E04180000000C04E5D807B31E82C00408AE0221D238009209026420190D88818E8CC89F263284BD3BA7312A74D7139EA987BADC12CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[5-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[[5-(1,3-benzodioxol-5-ylcarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanoylamino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[5-(piperonyloylamino)-1,3,4-thiadiazol-2-yl]thio]acetyl]amino]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N4O6S2/c1-2-24-13(22)6-17-12(21)7-27-16-20-19-15(28-16)18-14(23)9-3-4-10-11(5-9)26-8-25-10/h3-5H,2,6-8H2,1H3,(H,17,21)(H,18,19,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AEXGKTKVDQBGRW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.05112659 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N4O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CNC(=O)CSC1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CNC(=O)CSC1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.05112659 28 0 0 0 0 0 0 0 1 -1