45265431 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 35 35 16 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 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 19 22 22 23 23 23 24 26 26 26 27 27 27 18 43 20 24 19 21 25 26 25 13 19 31 14 20 33 15 21 34 20 22 13 14 16 15 28 29 17 18 30 18 32 21 23 24 25 35 36 37 27 38 39 40 41 42 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 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 3.0149 0 3.1458 8.277 8.277 5.2638 3.6734 6.545 3.9364 6.545 4.7637 4.785 5.679 4.7966 5.679 3.879 4.785 3.879 7.411 3.948 7.411 4.4657 5.0628 3.4658 4.6667 4.8676 5.4647 5.0154 5.4059 3.3432 6.545 4.7922 3.3959 6.545 5.5808 5.4883 3.1072 4.3497 4.4421 4.9674 5.8349 5.9621 1 10.8418 5.4843 5.6761 8.8177 10.8177 2.2177 2.9038 8.8177 7.2731 10.8177 5.6948 8.783 9.3177 7.7831 10.3177 9.2969 10.8523 10.3385 9.3177 6.2732 10.3177 4.7402 3.938 4.7286 3.0199 1.2995 0.4973 7.203 7.8978 8.9848 8.1977 11.4723 7.5769 11.4377 3.5973 4.389 4.2229 1.6402 0.8486 0.1271 0 0.8675 5.4843 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 10 10 11 11 12 12 13 15 16 17 19 22 20 24 13 19 15 21 20 22 13 16 15 17 18 18 21 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 566 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 4 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 00000371E07BB8004018000000000000000000000001600000003C4000000000000000B1C000001E0450000001AC08E5DE06B3D992C81408AC0325F27C0082F0A9610A3D018895B874A888603AE0DDB19620086ED403C8CA371080000E0000205001020020000040A002040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]thiazol-4-yl]acetate;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-thiazolyl]acetic acid ethyl ester;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetate;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetate;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]-1,3-thiazol-4-yl]ethanoate;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(7-bromo-2,3-diketo-1,4-dihydroquinoxalin-5-yl)methylamino]thiazol-4-yl]acetic acid ethyl ester;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15BrN4O4S.BrH/c1-2-25-12(22)5-10-7-26-16(19-10)18-6-8-3-9(17)4-11-13(8)21-15(24)14(23)20-11;/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H,20,23)(H,21,24);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GNHBMWFAQHCGAP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.92385 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16Br2N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC1=CSC(=N1)NCC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC1=CSC(=N1)NCC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.92590 27 0 0 0 0 0 0 0 2 -1