52896475 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 16 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 18 20 20 21 22 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 18 19 15 22 14 17 19 23 10 14 19 11 17 35 13 23 39 11 31 32 33 34 16 17 20 15 16 18 21 36 24 21 37 38 23 40 41 25 42 26 27 28 43 29 44 30 45 30 46 47 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 18 1 14 24 42 25 2 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 5.3025 13.3413 5.2637 9.8493 7.0238 15.1115 6.3852 8.9833 13.3413 7.2512 8.1172 10.7153 12.4474 5.4716 12.4474 11.5813 9.8493 4.8025 6.2807 10.7153 11.5813 14.2474 14.2474 3.808 3.4013 2.4067 3.989 2 3.5823 2.5878 7.6498 6.8527 7.7187 8.5158 8.9833 11.5813 10.1784 11.5813 13.3341 14.8582 14.4564 3.4436 2.0423 4.6056 1.3834 3.9467 2.3356 -1.625 1.6121 0.9623 -1.4226 -2.0862 -0.4467 -0.4226 0.0774 -0.4572 0.0774 -0.4226 0.0774 0.0774 -0.0158 1.0774 -0.4226 -0.4226 -0.759 -1.4171 1.0774 1.5774 1.0983 0.0566 -0.6544 0.2591 0.3636 1.0681 1.2772 1.9817 2.0862 0.5524 0.5524 -0.8975 -0.8975 0.6974 -1.0426 1.3874 2.1974 -1.0772 0.9922 1.682 -1.156 -0.1379 1.0033 1.342 2.4833 2.6526 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 15 20 25 25 26 27 28 29 16 20 15 16 21 21 26 27 28 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 751 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B38006000000000000000000000000001600000003C6080000000000000B14000001E04100000000C08C5D804B0C183C00008880225525000820000650A1008889D0864C8086032E09591942108609620E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-5-benzylidene-2,4-dioxo-thiazolidin-3-yl]ethyl]-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 N-[2-[(5E)-2,4-dioxo-5-(phenylmethylene)-3-thiazolidinyl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[(5<I>E</I>)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-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 N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-2,4-bis(oxidanylidene)-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5E)-5-benzal-2,4-diketo-thiazolidin-3-yl]ethyl]-3-keto-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17N3O4S2/c25-18-12-29-16-7-6-14(11-15(16)23-18)19(26)22-8-9-24-20(27)17(30-21(24)28)10-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,22,26)(H,23,25)/b17-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LIEKQCUZAQUWHQ-LICLKQGHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.06604838 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCCN3C(=O)C(=CC4=CC=CC=C4)SC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCCN3C(=O)/C(=C\C4=CC=CC=C4)/SC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.06604838 30 0 0 0 1 1 0 0 1 -1