71457006 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 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 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 17 18 18 19 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 16 20 14 21 7 9 10 8 14 38 15 21 48 8 30 31 32 33 11 34 35 12 36 37 39 40 41 42 43 44 14 17 18 16 17 19 45 19 46 47 21 22 23 49 24 26 25 50 27 29 28 51 28 52 53 54 55 56 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 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 20 1 21 22 23 49 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 10.7262 7.2 12.4583 3.732 6.3282 10.7262 4.5961 5.4641 2.8641 3.7359 2 2.8718 8.0602 7.1961 9.8602 9.8602 8.9663 8.0602 8.9663 11.5923 11.5923 12.4583 12.4583 13.3243 13.3243 11.5923 12.4583 11.5923 14.1903 4.9928 4.1958 5.0674 5.8644 3.2608 2.4637 3.9502 4.346 6.3258 1.6879 1.4643 2.3121 2.5597 2.3361 3.1839 8.9734 7.5245 8.9734 10.7262 12.9952 13.8613 11.0553 12.4583 11.0553 14.5003 14.7273 13.8803 0.2704 -2.7537 -1.7296 -1.7671 -1.2571 -1.7296 -1.2638 -1.7604 -1.2704 -2.7671 -1.7738 -3.2704 -1.2504 -1.7537 -1.2296 -0.2296 -1.7642 -0.2088 0.3051 -0.2296 -1.2296 0.2704 1.2704 1.7704 2.7704 1.7704 3.2704 2.7704 3.2704 -0.7873 -0.7903 -2.2369 -2.2338 -0.7939 -0.797 -3.3489 -2.6571 -0.6371 -1.238 -2.0858 -2.3095 -2.7347 -3.5825 -3.8062 -2.3842 0.1033 0.925 -2.3496 -0.0396 1.4604 1.4604 3.8904 3.0804 2.7335 3.5804 3.8074 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 15 16 18 23 23 24 25 26 27 17 18 16 17 19 19 24 26 25 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 605 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C6080000000000000B14000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000001002000048000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-N-[2-(diethylamino)ethyl]-2-(m-tolylmethylene)-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-(diethylamino)ethyl]-2-[(3-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-(diethylamino)ethyl]-2-[(3-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-(diethylamino)ethyl]-2-[(3-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-(diethylamino)ethyl]-2-[(3-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-(diethylamino)ethyl]-3-keto-2-(3-methylbenzylidene)-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N3O2S/c1-4-26(5-2)12-11-24-22(27)18-9-10-20-19(15-18)25-23(28)21(29-20)14-17-8-6-7-16(3)13-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,24,27)(H,25,28)/b21-14- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NXFIUUQTIPXCBL-STZFKDTASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC(=CC3=CC=CC(=C3)C)C(=O)N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=CC2=C(C=C1)S/C(=C\C3=CC=CC(=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 2021.05.07 409.18239829 29 0 0 0 1 1 0 0 1 -1