71449854 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 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 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 13 14 14 15 15 16 17 17 18 19 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 18 20 13 21 7 8 11 12 13 42 16 21 46 9 30 31 10 32 33 10 34 35 36 37 12 38 39 40 41 14 15 17 16 43 18 19 44 19 45 21 22 23 47 24 26 25 48 27 29 28 49 28 50 51 52 53 54 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 2 1 1 1 2 2 1 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 47 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 10.5756 7.0493 12.3076 3.5814 6.1775 10.5756 2.6663 3.4807 2 2.5033 4.4455 5.3134 7.0454 7.9095 8.8156 9.7095 7.9095 9.7095 8.8156 11.4416 11.4416 12.3076 12.3076 13.1736 13.1736 11.4416 12.3076 11.4416 14.0397 2.9742 2.1633 3.5479 4.1007 1.5834 1.4998 1.9379 2.6972 4.8422 4.0451 4.9167 5.7138 6.1751 8.8228 7.3738 8.8228 10.5756 12.8446 13.7106 10.9047 12.3076 10.9047 14.3497 14.5766 13.7297 0.122 -2.9021 -1.878 -1.9154 -1.4054 -1.878 -1.5122 -2.9104 -2.258 -3.1221 -1.4121 -1.9088 -1.9021 -1.3988 -1.9126 -1.378 -0.3571 -0.378 0.1567 -0.378 -1.378 0.122 1.122 1.622 2.6221 1.622 3.1221 2.6221 3.1221 -0.9741 -1.1498 -3.5267 -2.908 -1.7988 -2.6243 -3.3764 -3.711 -0.9356 -0.9387 -2.3853 -2.3822 -0.7854 -2.5326 -0.0451 0.7767 -2.498 -0.188 1.312 1.312 3.742 2.932 2.5851 3.432 3.659 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 16 17 18 23 23 24 25 26 27 15 17 16 18 19 19 24 26 25 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000001002000048000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(m-tolylmethylene)-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[2-(1-pyrrolidinyl)ethyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-2-[(3-methylphenyl)methylidene]-3-oxo-<I>N</I>-(2-pyrrolidin-1-ylethyl)-4<I>H</I>-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[(3-methylphenyl)methylidene]-3-oxidanylidene-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-3-keto-2-(3-methylbenzylidene)-N-(2-pyrrolidinoethyl)-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O2S/c1-16-5-4-6-17(13-16)14-21-23(28)25-19-15-18(7-8-20(19)29-21)22(27)24-9-12-26-10-2-3-11-26/h4-8,13-15H,2-3,9-12H2,1H3,(H,24,27)(H,25,28)/b21-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LPJFPKOKZZHARA-STZFKDTASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C=C2C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)/C=C\2/C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.16674822 29 0 0 0 1 1 0 0 1 -1