69748749 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 16 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 6 12 8 16 33 16 8 9 14 7 8 17 10 11 18 12 13 19 20 21 22 23 24 25 15 26 27 16 28 29 30 31 32 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 6 1 7 8 17 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 4.5981 2.866 5.4641 6.3301 4.5981 3.732 2.866 3.732 5.4641 2.866 2 5.4641 6.3301 4.5981 7.1962 5.4641 3.732 2.866 3.486 2.866 2.246 1.69 1.4631 2.31 6.001 5.9316 6.7287 3.9875 4.386 7.5062 7.7331 6.8862 6.001 1.905 -0.095 -2.595 -1.095 -0.095 1.405 1.905 0.405 0.405 2.905 1.405 1.405 -0.095 -1.095 0.405 -1.595 2.025 1.285 2.905 3.525 2.905 1.9419 1.095 0.8681 1.715 -0.5699 -0.5699 -0.9873 -1.6776 -0.1319 0.715 0.9419 -2.905 6 6 7 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 325 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723000400000000000000000000000000000000000200000000000000000000000001E04000800000D08C5C004820803000208880005D258000000002002100000018800080200102081200400000006009000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-5-ethyl-2-isopropyl-3-oxo-1,4-thiazin-4-yl]acetic acid 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 IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2<I>S</I>)-5-ethyl-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid IUPAC Name Preferred 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 IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-5-ethyl-3-oxidanylidene-2-propan-2-yl-1,4-thiazin-4-yl]ethanoic acid 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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17NO3S/c1-4-8-6-16-10(7(2)3)11(15)12(8)5-9(13)14/h6-7,10H,4-5H2,1-3H3,(H,13,14)/t10-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NZVQTAUVFKLDDO-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CSC(C(=O)N1CC(=O)O)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CS[C@H](C(=O)N1CC(=O)O)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.09291458 16 1 1 0 0 0 0 0 1 -1