9648162 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 50 51 52 16 8 8 8 8 8 8 7 7 7 7 7 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 1 6 -1 12 1 1 1 1 1 2 5 5 6 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 23 23 24 24 25 25 26 27 27 28 29 29 30 30 3 4 10 21 22 28 31 12 12 13 22 32 11 14 16 16 27 31 17 18 19 15 33 34 22 35 36 20 37 38 39 40 41 42 43 44 45 21 23 24 25 46 26 47 26 48 49 28 50 29 30 51 31 52 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 11 -1 9 27 28 50 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 45 46 47 48 49 50 51 52 4.6783 2.9854 5.4883 4.3709 7.6649 10.3075 9.0223 4.2746 4.9889 5.2619 5.9674 9.3297 3.6067 4.3211 4.6318 4.6783 2.9389 4.351 2.8624 3.732 3.732 3.9639 2.866 2.866 2 2 6.2781 7.2566 7.9986 8.8655 8.6593 4.8812 3.7742 3.9385 5.1787 5.0143 3.4004 2.5248 2.4774 4.7651 4.8125 3.937 2.4484 2.401 3.2765 2.866 2.866 1.4631 1.4631 5.864 7.9327 9.4314 -3.2433 1.5496 -3.8297 -4.1949 1.5925 2.0186 3.1798 2.7063 -0.6833 -2.4386 -0.4771 2.2282 3.4506 0.061 1.0115 -1.6339 4.1949 4.1184 2.7828 -1.9386 -2.9386 1.7558 -1.4386 -3.4386 -1.9386 -2.9386 0.4734 0.6796 0.0092 0.5077 1.4862 2.8342 0.353 -0.4269 0.7195 1.4994 4.609 4.6564 3.7808 3.657 4.5325 4.5799 3.2442 2.3687 2.3213 -0.8186 -4.0586 -1.6286 -3.2486 0.9349 -0.6073 0.2546 8 8 8 8 8 8 8 8 8 8 8 5 5 20 20 21 23 24 25 28 29 30 28 31 21 23 24 25 26 26 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 855 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80040000000000000000000000000012200000030000000000000004001C000001E041C4000000C8CC1D804338582D04442A902B3737374D208102C22003988192E6CDA0C26BA84FD9B8E3928E4DC1188E987BC80000E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-nitro-2-furyl)methyleneamino]amino]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-nitro-2-furanyl)methylideneamino]amino]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-<I>tert</I>-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(<I>E</I>)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-[(E)-(5-nitrofuran-2-yl)methylideneamino]amino]-N-tert-butyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-3-[(1,1-diketo-1,2-benzothiazol-3-yl)-[(E)-(5-nitro-2-furyl)methyleneamino]amino]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N5O6S/c1-19(2,3)21-16(25)10-11-23(20-12-13-8-9-17(30-13)24(26)27)18-14-6-4-5-7-15(14)31(28,29)22-18/h4-9,12H,10-11H2,1-3H3,(H,21,25)/b20-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FMDNNLGPWSMARV-UDWIEESQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.12125458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N5O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)CCN(C1=NS(=O)(=O)C2=CC=CC=C21)N=CC3=CC=C(O3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)CCN(C1=NS(=O)(=O)C2=CC=CC=C21)/N=C/C3=CC=C(O3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.12125458 31 0 0 0 1 1 0 0 1 -1