71460679 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 58 59 60 61 62 16 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 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 28 29 30 31 31 31 19 22 15 23 7 8 9 10 15 44 17 23 54 10 32 33 11 34 35 12 36 37 38 39 13 40 41 14 42 43 45 46 47 48 49 50 16 18 20 18 19 51 21 21 52 53 23 24 25 55 26 27 29 56 30 57 29 30 31 58 59 60 61 62 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 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 22 1 23 24 25 55 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 58 59 60 61 62 11.5942 8.0679 13.3262 4.6 7.1961 11.5942 5.4641 3.732 4.6038 6.332 2.868 3.7398 2 3.7436 8.0641 8.9282 10.7282 9.8342 10.7282 8.9282 9.8342 12.4602 12.4602 13.3262 13.3262 12.4602 14.1923 13.3262 12.4602 14.1923 13.3262 5.8608 5.0637 4.1287 3.3317 4.8181 5.214 5.9353 6.7324 2.4712 3.2683 3.5254 3.1296 7.1937 2.3079 1.4619 1.6921 3.1236 3.746 4.3636 9.8414 8.3924 9.8414 11.5942 13.8632 11.9233 14.7292 11.9233 14.7292 13.9462 13.3262 12.7062 0.2704 -2.7537 -1.7296 -1.7671 -1.2571 -1.7296 -1.2638 -1.2704 -2.7671 -1.7604 -1.7738 -3.2704 -1.2771 -4.2704 -1.7537 -1.2504 -1.2296 -1.7642 -0.2296 -0.2088 0.3051 -0.2296 -1.2296 0.2704 1.2704 1.7704 1.7704 3.2704 2.7704 2.7704 4.2704 -0.7873 -0.7903 -0.794 -0.797 -3.3489 -2.6571 -2.2369 -2.2338 -2.2502 -2.2472 -2.6886 -3.3804 -0.6371 -0.739 -0.9692 -1.8152 -4.2728 -4.8904 -4.268 -2.3842 0.1033 0.925 -2.3496 -0.0396 1.4604 1.4604 3.0804 3.0804 4.2704 4.8904 4.2704 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 19 20 25 25 26 27 28 28 18 20 18 19 21 21 26 27 29 30 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 624 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C6080000000000000B14000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E5000004000000100A000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(dipropylamino)ethyl]-3-oxo-2-(p-tolylmethylene)-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(dipropylamino)ethyl]-2-[(4-methylphenyl)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-(dipropylamino)ethyl]-2-[(4-methylphenyl)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-(dipropylamino)ethyl]-2-[(4-methylphenyl)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-(dipropylamino)ethyl]-2-[(4-methylphenyl)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-(dipropylamino)ethyl]-3-keto-2-(4-methylbenzylidene)-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H31N3O2S/c1-4-13-28(14-5-2)15-12-26-24(29)20-10-11-22-21(17-20)27-25(30)23(31-22)16-19-8-6-18(3)7-9-19/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,26,29)(H,27,30)/b23-16- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GXHIGQGWYQGHIN-KQWNVCNZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.21369841 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H31N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN(CCC)CCNC(=O)C1=CC2=C(C=C1)SC(=CC3=CC=C(C=C3)C)C(=O)N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN(CCC)CCNC(=O)C1=CC2=C(C=C1)S/C(=C\C3=CC=C(C=C3)C)/C(=O)N2 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 2021.05.07 437.21369841 31 0 0 0 1 1 0 0 1 -1