24819152 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 16 16 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 7 10 10 10 11 12 12 13 13 15 16 16 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 30 31 32 33 33 33 5 6 14 21 4 8 9 22 11 17 23 20 14 15 17 14 17 20 15 46 16 18 20 19 34 24 25 35 36 37 28 29 26 27 26 38 27 39 40 41 31 42 32 43 31 32 33 44 45 47 48 49 2 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 16 15 20 18 34 19 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 48 49 13.6492 5.4641 13.3385 6.3301 14.5997 12.6987 9.7942 4.9641 5.9641 12.3923 13.9221 11.5263 11.5263 13.3385 11.5263 10.6603 12.3923 9.7942 8.9282 10.6603 13.9598 4.5981 7.1962 8.0622 8.9282 7.1962 8.0622 3.732 4.5981 2.866 2.866 3.732 2 9.7942 14.5492 14.1525 13.3705 8.0622 9.4651 6.6592 8.0622 3.732 5.135 2.3291 3.732 10.9893 2.31 1.4631 1.69 1.0854 -1.1699 -1.4746 -1.6699 0.7747 1.396 -1.6699 -2.0359 -0.3038 -0.1699 -0.6699 -1.6699 1.3301 0.1349 0.3301 -0.1699 -1.1699 0.3301 -0.1699 -1.1699 2.0359 -0.6699 -1.1699 0.3301 -1.1699 -0.1699 -1.6699 -1.1699 0.3301 0.3301 -0.6699 0.8301 0.8301 0.9501 1.8433 2.6252 2.2285 0.9501 -1.4799 0.1401 -2.2899 -1.7899 0.6401 -0.9799 1.4501 1.6401 1.3671 1.1401 0.2932 8 8 8 8 8 8 8 8 8 8 8 8 19 19 22 22 23 23 24 25 28 29 30 30 24 25 28 29 26 27 26 27 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800600000000000000000000000000100000000306080000000000040014000001E04104000000C0481D800B3078340000AA80223723470CA1041E020000988192608D808262A80591284300024C01108898780C0000E30000000000000006000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzenesulfonic acid [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(<I>Z</I>)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(Z)-(5-azanylidene-3-methylsulfonyl-7-oxidanylidene-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzenesulfonic acid [4-[(Z)-(5-imino-7-keto-3-mesyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16N4O6S3/c1-12-3-9-15(10-4-12)33(28,29)30-14-7-5-13(6-8-14)11-16-17(21)24-19(22-18(16)25)31-23-20(24)32(2,26)27/h3-11,21H,1-2H3/b16-11-,21-17? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DAKDJSMVEJGCER-XGMUFTHNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.02319776 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16N4O6S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C=C3C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)/C=C\3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 188 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.02319776 33 0 0 0 1 1 0 0 1 -1