70129138 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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 17 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 30 30 31 32 33 32 33 10 11 16 48 14 20 49 12 18 35 13 18 24 33 10 14 16 19 15 17 13 22 23 17 25 26 21 34 24 20 36 21 37 27 38 28 39 32 29 40 30 41 28 42 43 31 44 31 45 46 47 50 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 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 6.9527 4.0682 2.3199 4.0682 0.5381 3.8302 3.8302 6.0016 3.2022 3.2022 4.9343 2.884 2.884 4.0682 5.8003 2.3083 4.9343 4.4138 2.3083 1.4022 1.4022 2.018 2.018 5.4138 6.6663 5.8003 1.152 1.152 7.5324 6.6663 7.5324 6.0016 6.9527 5.4712 4.0228 2.3154 0.8665 2.018 2.018 6.6663 5.2634 0.615 0.615 8.0693 6.6663 8.0693 5.81 1.7865 0 7.4543 2.12 7.37 10.4046 10.37 7.3458 2.4247 0.8153 0.811 8.87 7.87 7.87 2.12 1.12 9.37 7.37 9.4046 8.87 1.62 7.3353 7.8492 8.8908 2.62 0.62 1.62 7.87 6.37 2.12 1.12 7.37 5.87 6.37 2.429 1.12 9.18 3.014 6.7154 9.2028 3.24 0 8.49 6.06 2.43 0.81 7.68 5.25 6.06 3.0187 10.7208 7.6538 0.7556 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 15 15 16 19 20 22 23 24 25 26 27 29 30 32 33 10 11 12 18 13 18 24 33 10 14 16 19 17 13 22 23 17 25 26 21 20 21 27 28 32 29 30 28 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 595 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C000003060C100000000005881FC00001E04100800000C0C85DF04B5D7B6C99608AC03A673640082F8ADF53AB809D9353E7CD88C6FB6E6BD9B967968EDF017C8F92798ECACCE20000008000800204000001000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1H-benzimidazol-2-yl)thiazole;5,7-dihydroxy-2-phenyl-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1H-benzimidazol-2-yl)thiazole;5,7-dihydroxy-2-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1<I>H</I>-benzimidazol-2-yl)-1,3-thiazole;5,7-dihydroxy-2-phenylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1H-benzimidazol-2-yl)-1,3-thiazole;5,7-dihydroxy-2-phenylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1H-benzimidazol-2-yl)-1,3-thiazole;5,7-bis(oxidanyl)-2-phenyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1H-benzimidazol-2-yl)thiazole;5,7-dihydroxy-2-phenyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10O4.C10H7N3S/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-8,16-17H;1-6H,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JRXZURFEKNKLES-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.09397721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H17N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.09397721 33 0 0 0 0 0 0 0 2 -1