54683144 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 16 8 8 8 8 8 7 7 7 6 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 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 20 21 21 21 22 22 22 25 25 26 27 27 27 29 29 29 30 30 30 24 26 18 48 19 23 28 29 28 10 16 19 23 24 49 24 25 11 12 13 31 32 14 18 15 33 34 15 35 36 37 38 17 39 40 21 22 41 20 20 23 42 43 44 45 46 47 26 27 50 28 51 52 30 53 54 55 56 57 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 45 46 47 48 49 50 51 52 53 54 55 56 57 9.0437 4.666 6.3981 6.3981 11.0208 11.2019 4.666 7.2641 8.2347 3.8 2.9061 3.8 2 2.9061 2 4.666 5.5321 4.666 5.5321 5.5321 5.5321 6.3981 6.3981 8.1301 9.2128 9.7128 9.6196 10.6141 12.0153 12.4221 2.5124 3.3107 1.3891 1.7909 3.3107 2.5124 1.7909 1.3891 4.0555 4.454 5.5321 4.9121 5.5321 6.1521 6.7081 6.935 6.0881 4.1291 7.2641 10.3294 9.6628 9.018 11.9721 12.6169 12.9885 12.6742 11.8557 -0.2328 1.1739 -1.8261 1.1739 3.308 1.5854 -1.8261 -0.3261 1.1685 -1.3261 -1.8607 -0.3261 -1.3469 0.2086 -0.3052 -2.8261 -3.3261 0.1739 -1.3261 -0.3261 -4.3261 -2.8261 0.1739 0.1739 1.3764 0.5103 2.2899 2.3944 3.4125 4.3261 -2.3397 -2.3305 -1.2408 -1.9306 0.6784 0.6876 0.2784 -0.4113 -2.7184 -3.4087 -2.7061 -4.3261 -4.9461 -4.3261 -3.363 -2.5161 -2.2891 1.4839 -0.9461 0.4455 2.9084 2.4399 2.794 3.2625 4.0739 4.8925 4.5782 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 12 18 19 25 24 26 10 19 24 25 12 18 20 20 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000160000000204000000000000000818000001E04100800000D0CE5D606A39913C81608AC0305F27C0080F0A9612A3901081538204888241A28CD000650000EC70388912390C0200000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[(4-hydroxy-1-isobutyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]thiazol-4-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]-oxomethyl]amino]-4-thiazolyl]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[[4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[[4-hydroxy-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-[[1-(2-methylpropyl)-4-oxidanyl-2-oxidanylidene-5,6,7,8-tetrahydroquinolin-3-yl]carbonylamino]-1,3-thiazol-4-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(4-hydroxy-1-isobutyl-2-keto-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]thiazol-4-yl]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H27N3O5S/c1-4-29-16(25)9-13-11-30-21(22-13)23-19(27)17-18(26)14-7-5-6-8-15(14)24(20(17)28)10-12(2)3/h11-12,26H,4-10H2,1-3H3,(H,22,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBJHLTVEIBSAAQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.16714214 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H27N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC1=CSC(=N1)NC(=O)C2=C(C3=C(CCCC3)N(C2=O)CC(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC1=CSC(=N1)NC(=O)C2=C(C3=C(CCCC3)N(C2=O)CC(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.16714214 30 0 0 0 0 0 0 0 1 -1