1259240 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 16 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 15 18 18 20 20 21 22 22 22 23 23 23 13 16 19 22 17 19 8 13 24 13 17 16 21 10 11 14 15 19 14 25 15 26 16 17 18 27 28 20 29 21 30 31 23 32 33 34 35 36 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 2 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 4.666 10.7282 4.666 9.8622 6.3981 5.5321 2.9061 7.2641 8.9962 8.1301 7.2641 3.8 5.5321 8.9962 8.1301 3.8 4.666 2.9061 9.8622 2 2 11.5942 12.4603 6.3981 8.1301 6.7272 9.5331 8.1301 2.9132 1.4643 1.4643 11.9928 11.1957 12.1503 12.9972 12.7703 -1.19 0.31 1.81 1.81 -1.19 0.31 -1.2247 -0.69 0.31 -1.19 0.31 0.31 -0.69 -0.69 0.81 -0.69 0.81 0.8447 0.81 0.3308 -0.7108 0.81 0.31 -1.81 -1.81 0.62 -1 1.43 1.4646 0.6429 -1.0229 1.285 1.285 -0.2269 0 0.8469 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 9 9 10 11 12 12 12 18 20 13 16 13 17 16 21 10 11 14 15 14 15 16 17 18 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 489 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30004000000000000000000000000000000000003C408000000000000081C000001E04100000000C08E1DA063FC992C81408A80235F77C0082D021750A3009D831386CD80826FAE0FD9986318864D001C8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-oxo-2-pyrido[3,2-e][1,3]thiazinyl)amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(4-oxidanylidenepyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-ketopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13N3O3S/c1-2-22-15(21)10-5-7-11(8-6-10)18-16-19-13(20)12-4-3-9-17-14(12)23-16/h3-9H,2H2,1H3,(H,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NOQVHYUTPNTQOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.06776246 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.06776246 23 0 0 0 0 0 0 0 1 -1