69749405 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 16 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 6 13 8 16 17 16 8 9 12 7 8 19 10 11 20 13 14 21 22 23 24 25 26 16 27 28 29 15 30 31 32 33 34 18 35 36 37 38 39 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 19 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 4.5981 2.866 5.4641 6.3301 4.5981 3.732 2.866 3.732 5.4641 2.866 2 4.5981 5.4641 6.3301 7.1962 5.4641 6.3301 6.3301 3.732 2.866 3.486 2.866 2.246 1.69 1.4631 2.31 3.9875 4.386 6.001 5.9316 6.7287 7.5062 7.7331 6.8862 6.9407 6.5422 5.7101 6.3301 6.9501 2.5 0.5 -2 -0.5 0.5 2 2.5 1 1 3.5 2 -0.5 2 0.5 1 -1 -2.5 -3.5 2.62 1.88 3.5 4.12 3.5 2.5369 1.69 1.4631 -0.3923 -1.0826 2.31 0.0251 0.0251 0.4631 1.31 1.5369 -2.6077 -1.9174 -3.5 -4.12 -3.5 6 6 7 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723000400000000000000000000000000000000000200000000000000000000000001E04000000000D08E5C006820803000408880005D258000000002002100000018800080200102081200700000006009000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[(2S)-5-ethyl-2-isopropyl-3-oxo-1,4-thiazin-4-yl]acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-5-ethyl-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[(2<I>S</I>)-5-ethyl-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[(2S)-5-ethyl-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[(2S)-5-ethyl-3-oxidanylidene-2-propan-2-yl-1,4-thiazin-4-yl]ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-5-ethyl-2-isopropyl-3-keto-1,4-thiazin-4-yl]acetic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H21NO3S/c1-5-10-8-18-12(9(3)4)13(16)14(10)7-11(15)17-6-2/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QWRXRVABGJMRMX-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.12421471 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H21NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CSC(C(=O)N1CC(=O)OCC)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CS[C@H](C(=O)N1CC(=O)OCC)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.12421471 18 1 1 0 0 0 0 0 1 -1