56642956 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 35 16 8 8 8 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 24 24 25 25 25 26 26 26 19 13 18 23 25 8 43 23 9 10 11 14 18 12 12 27 28 15 16 17 29 30 13 14 21 19 31 20 32 24 33 23 22 22 34 35 36 37 38 39 40 26 41 42 44 45 46 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 -1 4 12 13 9 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 2.866 6.4347 8.8141 3.732 7.2318 4.5981 7.9128 4.5981 5.4641 4.5981 3.732 5.4641 6.3301 7.2437 3.732 5.4641 2.866 7.4128 3.732 5.4641 7.4516 4.5981 7.8195 2 9.2208 10.2153 5.6762 6.0747 4.1306 3.3335 3.1951 6.001 2.866 6.001 6.8451 7.5805 8.058 4.5981 2 1.4631 9.264 8.6192 3.1951 10.2801 10.8319 10.1505 -4.1193 1.8752 3.1012 0.3807 3.8057 -1.1193 1.2171 0.8807 -0.6193 -2.1193 -0.6193 0.3807 0.8807 0.474 -2.6193 -2.6193 -1.1193 2.0831 -3.6193 -3.6193 -0.5042 -4.1193 2.9967 -0.6193 4.0148 4.1193 -1.2019 -0.5116 -0.1443 -0.1443 -2.3093 -2.3093 -1.7393 -3.9293 -0.6331 -1.1106 -0.3753 -4.7393 0.0007 -0.9293 4.6332 4.1648 0.6907 3.5027 4.1841 4.7359 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 10 10 13 15 16 19 20 13 18 14 18 15 16 14 19 20 22 22 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 520 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040100000000000000000000000016000000030000000000000000001C000001E0444080001A808E1D60632C993181408AC0124F24C0482F0A0630A3C089814B864B80A2022E091B1872008608000F8CA171000000000000000010000000000000002000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(E)-C-[(N-allyl-3-bromo-anilino)methyl]-N-hydroxy-carbonimidoyl]-4-methyl-thiazole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(1E)-2-(3-bromo-N-prop-2-enylanilino)-1-hydroxyiminoethyl]-4-methyl-2-thiazolecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(<I>E</I>)-<I>C</I>-[(3-bromo-<I>N</I>-prop-2-enylanilino)methyl]-<I>N</I>-hydroxycarbonimidoyl]-4-methyl-1,3-thiazole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(E)-C-[(3-bromo-N-prop-2-enylanilino)methyl]-N-hydroxycarbonimidoyl]-4-methyl-1,3-thiazole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(E)-C-[[(3-bromophenyl)-prop-2-enyl-amino]methyl]-N-oxidanyl-carbonimidoyl]-4-methyl-1,3-thiazole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(N-allyl-3-bromo-anilino)acetohydroximoyl]-4-methyl-thiazole-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20BrN3O3S/c1-4-9-22(14-8-6-7-13(19)10-14)11-15(21-24)16-12(3)20-17(26-16)18(23)25-5-2/h4,6-8,10,24H,1,5,9,11H2,2-3H3/b21-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYZIWNHDFSPBFD-RCCKNPSSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.04088 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20BrN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=NC(=C(S1)C(=NO)CN(CC=C)C2=CC(=CC=C2)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=NC(=C(S1)/C(=N/O)/CN(CC=C)C2=CC(=CC=C2)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.04088 26 0 0 0 1 1 0 0 1 -1