53262917 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 16 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 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 2 2 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 25 27 28 29 29 30 30 31 3 4 7 17 22 26 28 31 27 10 13 19 26 26 27 45 11 32 33 12 34 35 13 14 15 16 36 18 37 18 19 20 21 38 22 23 39 24 40 41 25 42 25 43 44 28 29 30 46 31 47 48 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 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 45 46 47 48 9.8283 4.3907 10.7788 8.8778 2.1045 2.9016 9.5176 5.8688 4.4839 10.1013 9.5176 8.5714 8.5714 7.7054 7.7054 6.8394 10.139 6.8394 5.9734 11.1175 9.4711 5.0598 11.4281 9.7818 10.7603 4.8907 3.4894 3.0827 3.5827 2.9136 2 10.5621 10.5621 10.055 9.2666 7.7054 7.7054 6.3024 11.5315 8.8644 4.9309 12.0348 9.3677 10.9529 4.8484 4.1993 3.0424 1.4631 -2.3235 0.7682 -2.0128 -2.6341 3.7738 1.8433 -1.3729 1.4263 2.5478 -0.5682 0.2365 -0.0682 -1.0682 0.4318 -1.5682 -0.0682 -3.274 -1.0682 0.4318 -3.4802 -4.0183 0.0251 -4.4307 -4.9688 -5.175 1.6342 2.6523 3.5658 4.4319 5.175 4.7683 -0.9829 -0.1535 0.5458 0.8034 1.0518 -2.1882 -1.3782 -3.0187 -3.8904 -0.5814 -4.5586 -5.4303 -5.7643 3.0494 4.4967 5.7815 5.0783 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 8 8 12 12 13 14 15 16 17 17 19 20 21 23 24 28 29 30 22 26 28 31 19 26 13 14 15 16 18 18 20 21 22 23 24 25 25 29 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800600000000000000000000000000162C4800030600000000000005801F400001E04104000000C0CE5DE06B1D592C8144AAC03AD72F472C2F8B9652A3909883DFE6CD88E26B2E4BDBF873928ECC113D8E9A79897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(benzenesulfonyl)indolin-5-yl]thiazol-2-yl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(phenylsulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-besylindolin-5-yl)thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17N3O4S2/c26-21(20-7-4-12-29-20)24-22-23-18(14-30-22)15-8-9-19-16(13-15)10-11-25(19)31(27,28)17-5-2-1-3-6-17/h1-9,12-14H,10-11H2,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OJHIJEYZUXZXDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.06604838 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)S(=O)(=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)S(=O)(=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.06604838 31 0 0 0 0 0 0 0 1 -1