53362050 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 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 24 25 25 26 26 27 27 28 28 29 19 21 14 22 7 10 12 11 14 41 18 22 48 8 11 30 9 31 32 10 33 34 35 36 37 38 13 39 40 42 43 44 15 16 17 18 45 20 46 19 20 47 22 23 24 49 25 26 27 50 28 51 29 52 29 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 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 7 4 8 11 30 3 1 21 1 22 23 24 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 10.1961 6.6698 11.9281 3.154 5.798 10.1961 4.066 3.9576 2.9787 2.482 4.9339 2.9499 2 6.666 7.53 8.4361 7.53 9.33 9.33 8.4361 11.0621 11.0621 11.9281 11.9281 11.0621 12.7942 11.0621 12.7942 11.9281 4.0359 4.5776 4.02 3.168 2.4113 1.979 2.0689 4.5372 5.3343 3.0385 3.5696 5.7956 1.8061 1.4111 2.1939 8.4433 6.9943 8.4433 10.1961 12.4651 10.5252 13.3311 10.5252 13.3311 11.9281 0.118 -2.9061 -1.882 -1.8264 -1.4095 -1.882 -1.4162 -0.422 -0.2179 -1.0858 -1.9128 -2.8053 -3.118 -1.9061 -1.4028 -1.9166 -0.3612 -1.382 -0.382 0.1527 -0.382 -1.382 0.118 1.118 1.618 1.618 2.618 2.618 3.118 -2.0354 -0.4196 0.1948 0.3725 0.0321 -0.7233 -1.5482 -2.3893 -2.3862 -3.419 -2.8246 -0.7895 -2.5291 -3.3119 -3.7069 -2.5366 -0.0491 0.7726 -2.502 -0.192 1.308 1.308 2.928 2.928 3.738 3 8 8 8 8 8 8 8 8 8 8 8 8 7 15 15 16 17 18 19 24 24 25 26 27 28 11 16 17 18 20 19 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 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 00000371E07B30004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-benzylidene-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-oxo-2-(phenylmethylene)-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-benzylidene-<I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-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-benzylidene-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxidanylidene-2-(phenylmethylidene)-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-benzal-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-keto-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O2S/c1-2-26-12-6-9-18(26)15-24-22(27)17-10-11-20-19(14-17)25-23(28)21(29-20)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,18H,2,6,9,12,15H2,1H3,(H,24,27)(H,25,28)/b21-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NSFXNYRTFOGQJW-BKUYFWCQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 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 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4)/C(=O)N3 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 1 0 1 1 1 0 0 1 -1