70462029 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 53 53 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 24 25 26 23 24 4 5 8 9 12 21 42 11 12 14 29 27 15 16 28 13 14 17 18 30 31 32 33 34 35 19 36 20 37 20 38 39 23 24 25 26 27 25 26 40 41 1 1 2 2 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 4.9004 1.4363 4.0678 5.0678 4.5678 3.2018 3.1684 4.0678 3.2018 3.1684 4.9338 3.2018 2.3358 2.3358 4.9338 5.7998 1.4418 1.4418 0.5357 0.5357 3.1684 3.1684 4.0344 2.3024 4.0344 2.3024 3.1684 4.3969 3.2018 5.5538 4.9338 4.3138 5.4898 6.3368 6.1098 1.449 1.449 0 0 4.5714 1.7654 3.7053 4 4 8.4795 8.4795 7.6135 10.9795 5 9.4795 7.9795 0 9.9795 9.9795 9.4795 8.4795 10.9795 9.4795 10.0141 7.9448 9.5003 8.4587 4 2 3.5 3.5 2.5 2.5 1 10.2895 7.3595 10.9795 11.5995 10.9795 8.9426 9.1695 10.0164 10.6341 7.3249 9.8124 8.1466 2.19 2.19 5.31 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 17 18 19 21 21 22 22 23 24 14 17 18 19 20 20 23 24 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 562 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B38004003000000000000000000000000000000003C6080000000000000B14000001E00304800000C2CC3980432C682400200980625525030A200002422000888010C6CC808A63A82D59384718864D61188D9CF98C8008E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodo-benzonitrile;3-isopropyl-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dioxo-3-propan-2-yl-1<I>H</I>-2&lambda;<SUP>6</SUP>,1,3-benzothiadiazin-4-one;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;2,2-bis(oxidanylidene)-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodo-benzonitrile;3-isopropyl-2,2-diketo-1H-2lambda6,1,3-benzothiadiazin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12N2O3S.C7H3I2NO/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;8-5-1-4(3-10)2-6(9)7(5)11/h3-7,11H,1-2H3;1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KTBWBURFMSILKB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.88727 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15I2N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 611.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.88727 27 0 0 0 0 0 0 0 2 -1