43816465 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 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 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 18 18 18 19 20 22 23 24 24 25 25 26 3 4 7 18 20 21 23 26 22 10 13 19 21 21 22 38 11 27 28 12 29 30 13 14 15 16 31 17 32 17 19 33 34 35 36 20 37 23 24 25 39 26 40 41 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 1 1 1 1 2 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 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 6.8394 10.139 5.9734 5.0598 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 9.5496 10.3316 10.7283 4.9309 4.8484 4.1993 3.0424 1.4631 -3.274 -0.1823 -2.9633 -3.5846 2.8232 0.8928 -2.3235 0.4758 1.5972 -1.5187 -0.714 -1.0187 -2.0187 -0.5187 -2.5187 -1.0187 -2.0187 -4.2245 -0.5187 -0.9255 0.6837 1.7018 2.6153 3.4814 4.2245 3.8178 -1.9334 -1.104 -0.4048 -0.1471 0.1013 -3.1387 -2.3287 -4.4171 -4.8138 -4.0319 -1.5319 2.0988 3.5462 4.8309 4.1278 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 19 23 24 25 20 21 23 26 19 21 13 14 15 16 17 17 20 24 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800600000000000000000000000000162C4800030000000000000005801F000001E04104000000C0CE5DE06B3D592C8144AAC03AD72F47282F8A9652A39098835FE6CD88E26B2E4BDBF873928ECC113D8E9A79897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-methylsulfonylindolin-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-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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-mesylindolin-5-yl)thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15N3O4S2/c1-26(22,23)20-7-6-12-9-11(4-5-14(12)20)13-10-25-17(18-13)19-16(21)15-3-2-8-24-15/h2-5,8-10H,6-7H2,1H3,(H,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JUVAPNNNDTXRAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.05039832 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4 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 2021.05.07 389.05039832 26 0 0 0 0 0 0 0 1 -1