53015573 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 14 14 15 16 16 16 18 18 18 19 19 19 10 16 13 17 6 13 23 8 17 19 7 12 20 18 21 22 10 11 11 13 14 15 24 25 26 27 15 28 29 17 30 31 32 33 34 35 36 37 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 7 12 20 3 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 8.9561 5.4641 10.7263 4.5981 8.9561 3.732 2.866 8.0622 6.3301 8.0622 7.1962 3.732 5.4641 6.3301 7.1962 9.8622 9.8622 2 8.9446 3.732 3.2646 2.4675 4.5981 7.1962 3.112 3.732 4.352 5.7932 7.1962 10.473 10.0712 1.69 1.4631 2.31 8.3246 8.9374 9.5645 1.5346 -1.5 -0.5242 -0 -0.5347 -0.5 -0 -0 -0 1 -0.5 -1.5 -0.5 1 1.5 1.0208 -0.0208 -0.5 -1.5346 0.12 0.4749 0.4749 0.62 -1.12 -1.5 -2.12 -1.5 1.31 2.12 0.9147 1.6045 0.0369 -0.81 -1.037 -1.5275 -2.1546 -1.5418 3 8 8 8 8 8 8 6 8 8 9 9 10 14 12 10 11 11 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 361 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 3 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 4-methyl-3-oxo-N-sec-butyl-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butan-2-yl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-butan-2-yl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butan-2-yl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butan-2-yl-4-methyl-3-oxidanylidene-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-keto-4-methyl-N-sec-butyl-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H18N2O2S/c1-4-9(2)15-14(18)10-5-6-12-11(7-10)16(3)13(17)8-19-12/h5-7,9H,4,8H2,1-3H3,(H,15,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NRZXHRSNXBKOLU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)NC(=O)C1=CC2=C(C=C1)SCC(=O)N2C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(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 2021.05.07 278.10889899 19 1 0 1 0 0 0 0 1 -1