23673720 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 16 11 8 8 7 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 2 1 3 -1 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 15 16 16 16 17 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 29 18 21 3 13 14 9 12 13 7 14 18 11 18 22 10 16 11 14 15 17 30 31 15 32 33 34 35 19 20 23 36 24 37 22 25 26 27 38 27 39 28 40 29 41 42 29 43 44 1 1 7 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 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 10.3096 4.5981 4.5981 8.453 5.4641 8.726 8.1424 10.3096 6.3301 7.1962 7.1962 4.5981 5.4641 8.1424 6.3301 6.3301 3.732 9.726 3.732 2.866 11.2558 11.2558 2.866 2 12.1218 12.1218 2 12.9879 12.9879 4.9966 4.1996 6.3301 6.9501 6.3301 5.7101 4.269 2.866 2.866 1.4631 12.1218 12.1218 1.4631 13.5248 13.5248 0.8047 -2 -1 1.7552 0.5 0 -0.8047 -0.8047 1 0.5 -0.5 1 -0.5 0.8047 -1 2 0.5 0 -0.5 1 0.5 -0.5 -1 0.5 1 -1 -0.5 0.5 -0.5 1.475 1.475 -1.62 2 2.62 2 -0.81 1.62 -1.62 0.81 1.62 -1.62 -0.81 0.81 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 8 8 9 10 11 13 17 17 19 20 21 21 22 23 24 25 26 28 18 21 9 13 7 14 11 18 22 10 14 15 15 19 20 23 24 22 25 26 27 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 762 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB02040000000000000000000000000016200000030608000000000005801F400001E04080000000C08C1DE0433D1B3081008AC032572740093F0A9612A385F983D3864D88820B2E09991842008688902C8C9671080000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-4-methyl-3-oxo-pyrazolo[4,3-c]pyridin-6-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(1,3-benzothiazol-2-yl)-4-methyl-3-oxo-5-(phenylmethyl)-6-pyrazolo[4,3-c]pyridinolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(1,3-benzothiazol-2-yl)-4-methyl-3-oxidanylidene-5-(phenylmethyl)pyrazolo[4,3-c]pyridin-6-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-3-keto-4-methyl-pyrazolo[4,3-c]pyridin-6-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16N4O2S.Na/c1-13-19-16(11-18(26)24(13)12-14-7-3-2-4-8-14)23-25(20(19)27)21-22-15-9-5-6-10-17(15)28-21;/h2-11,26H,12H2,1H3;/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FKBRBFUSDADDDS-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.08134119 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H15N4NaO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=NN(C2=O)C3=NC4=CC=CC=C4S3)C=C(N1CC5=CC=CC=C5)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=NN(C2=O)C3=NC4=CC=CC=C4S3)C=C(N1CC5=CC=CC=C5)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.08134119 29 0 0 0 0 0 0 0 2 -1