53015563 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 16 8 8 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 11 13 13 14 16 16 16 17 17 17 18 18 18 7 11 12 15 6 12 16 9 15 24 7 10 13 10 14 15 17 18 19 20 12 21 22 14 23 25 26 27 28 29 30 31 32 33 34 1 1 2 2 1 1 1 1 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 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 8.0901 9.8602 4.5981 8.0901 3.732 7.1962 7.1962 5.4641 2.866 6.3301 8.9962 8.9962 6.3301 5.4641 4.5981 8.0785 2 2.866 2.866 6.3301 9.607 9.2052 6.3301 3.732 4.9272 7.4586 8.0714 8.6985 2.31 1.4631 1.69 2.246 2.866 3.486 1.5346 -0.5242 -1.5 -0.5347 -0 -0 1 -0 -0.5 -0.5 1.0208 -0.0208 1.5 1 -0.5 -1.5346 -0 -1.5 0.12 -1.12 0.9147 1.6045 2.12 0.62 1.31 -1.5275 -2.1546 -1.5418 0.5369 0.31 -0.537 -1.5 -2.12 -1.5 8 8 8 8 8 8 6 6 7 8 8 13 7 10 13 10 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330004000000000000000000000000000000000003C4000000000000000B10000001E04100000000C28C5D804B2C183C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-3-oxo-N-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-3-oxo-<I>N</I>-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-3-oxo-N-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-3-oxidanylidene-N-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-3-keto-4-methyl-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16N2O2S/c1-8(2)14-13(17)9-4-5-11-10(6-9)15(3)12(16)7-18-11/h4-6,8H,7H2,1-3H3,(H,14,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HJAQSFHUEALMBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)C1=CC2=C(C=C1)SCC(=O)N2C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)C1=CC2=C(C=C1)SCC(=O)N2C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.09324893 18 0 0 0 0 0 0 0 1 -1