71453502 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 9 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 25 25 26 26 27 28 28 29 29 30 30 31 21 23 27 16 24 8 9 14 15 16 48 19 24 52 10 32 33 11 34 35 12 36 37 13 38 39 13 40 41 42 43 15 44 45 46 47 17 18 20 19 49 21 22 50 22 51 24 25 26 53 27 28 29 30 54 31 55 31 56 57 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 23 1 24 25 26 53 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 11.1388 14.6029 7.6125 12.8708 4.1446 6.7407 11.1388 4.2232 3.3162 3.4927 2.3617 2.5033 2 5.0087 5.8766 7.6087 8.4728 9.3788 10.2728 8.4728 10.2728 9.3788 12.0048 12.0048 12.8708 12.8708 13.7369 12.0048 13.7369 12.0048 12.8708 4.5352 4.8149 3.769 3.0041 3.2684 4.0063 2.313 1.7483 1.9116 2.552 1.4864 1.5471 5.4054 4.6083 5.4799 6.277 6.7383 9.386 7.937 9.386 11.1388 13.4078 11.4679 14.2738 11.4679 12.8708 0.3587 1.3587 -2.6654 -1.6413 -1.6788 -1.1688 -1.6413 -2.6757 -1.1187 -3.3587 -1.4171 -3.2135 -2.3494 -1.1755 -1.6721 -1.6654 -1.1621 -1.676 -1.1413 -0.1205 -0.1413 0.3934 -0.1413 -1.1413 0.3587 1.3587 1.8587 1.8587 2.8587 2.8587 3.3587 -3.2114 -2.4907 -0.6952 -0.5829 -3.9367 -3.706 -0.799 -1.3271 -3.3985 -3.8316 -2.0021 -2.7728 -0.699 -0.7021 -2.1486 -2.1455 -0.5488 -2.2959 0.1916 1.0133 -2.2613 0.0487 1.5487 3.1687 3.1687 3.9787 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 19 20 21 26 26 27 28 29 30 18 20 19 21 22 22 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 665 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31004000000000000000000000000000000000003C6080000580000000B14000001F04100000000C08C1D80C30C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(1-azepanyl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>Z</I>)-<I>N</I>-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(azepan-1-yl)ethyl]-2-(2-fluorobenzylidene)-3-keto-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H26FN3O2S/c25-19-8-4-3-7-17(19)16-22-24(30)27-20-15-18(9-10-21(20)31-22)23(29)26-11-14-28-12-5-1-2-6-13-28/h3-4,7-10,15-16H,1-2,5-6,11-14H2,(H,26,29)(H,27,30)/b22-16- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XPJCVUIUHLEGDN-JWGURIENSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.17297642 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H26FN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4F)C(=O)N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4F)/C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.17297642 31 0 0 0 1 1 0 0 1 -1