45281130 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 8 8 8 8 8 8 7 7 7 7 7 7 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 3 3 4 4 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 21 22 23 24 24 25 25 26 26 27 5 6 11 22 14 17 15 36 16 37 28 10 17 20 18 19 35 23 19 20 23 28 43 44 15 18 29 16 30 17 31 32 33 34 21 38 22 24 25 28 26 39 27 40 27 41 42 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 14 2 15 18 29 1 1 15 3 16 14 30 2 1 16 4 17 15 31 2 1 17 2 8 16 32 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 4.6783 7.2297 4.6917 5.9735 5.4883 4.3709 11.0797 8.0414 4.9889 8.992 5.2619 8.9948 11.0827 6.2781 5.6917 6.2809 7.2314 5.9674 4.6783 8.0432 3.732 3.732 9.5812 2.866 2.866 2 2 10.5812 6.7158 5.4093 5.6687 7.1355 5.988 6.5812 4.5749 4.3826 5.3673 7.5422 2.866 2.866 1.4631 1.4631 11.7027 10.7736 -3.2786 0.7455 1.2499 3.0078 -3.865 -4.2302 1.9606 2.3319 -0.7186 2.0213 -2.4738 3.6393 3.6927 0.4382 1.2482 2.0562 1.7455 -0.5124 -1.6691 3.3319 -1.9738 -2.9738 2.8292 -1.4738 -3.4738 -1.9738 -2.9738 2.8275 -0.001 0.6963 2.1542 2.3581 -1.132 -0.5997 -0.2571 1.7874 3.1377 3.6972 -0.8538 -4.0938 -1.6638 -3.2838 3.6916 4.2302 8 8 8 8 8 6 5 5 6 8 8 8 8 8 8 8 8 10 12 12 14 15 16 17 21 21 22 24 25 26 10 20 23 20 23 18 3 4 8 22 24 25 26 27 27 0 Compound Canonicalized 5 2010.04.19 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E073B80040000000000000000000000000016244000030000000000000004001C000001E04184800000C14E1DB06351186C81602AA0223733470D2801B3280A01DC898A804988B78A28099319F60086F98029B8807B090020E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxy-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[(1,1-diketo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16N6O6S/c16-12(24)14-18-6-21(19-14)15-11(23)10(22)8(27-15)5-17-13-7-3-1-2-4-9(7)28(25,26)20-13/h1-4,6,8,10-11,15,22-23H,5H2,(H2,16,24)(H,17,20)/t8-,10-,11-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HBBKFRJKDMHLNT-ORXWAGORSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.08520342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H16N6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NS2(=O)=O)NCC3C(C(C(O3)N4C=NC(=N4)C(=O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NS2(=O)=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC(=N4)C(=O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 190 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.08520342 28 4 4 0 0 0 0 0 1 -1