magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide

C112H107BBr2F8MgN10O13S4 — CID 158232794

About magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide

magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide (PubChem CID 158232794) has the molecular formula C112H107BBr2F8MgN10O13S4 and a molecular weight of 2276.32 g/mol. Its IUPAC name is magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide.

Molecular Properties

• Compound Name: magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide
• PubChem CID: 158232794
• Molecular Formula: C112H107BBr2F8MgN10O13S4
• Molecular Weight: 2276.32 g/mol
• Exact Mass: 2272.51
• IUPAC Name: magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide
• SMILES: C.C1CCOC1.CCOC(=O)c1ncsc1-c1ccccc1C.CCOC(=O)c1ncsc1Br.Cc1ccccc1-c1scnc1C(=O)Cc1cc(F)cc(F)c1.Cc1ccccc1-c1scnc1C(CC(=O)Cc1c[nH]c2ccc(O)cc12)Cc1cc(F)cc(F)c1.Cc1ccccc1-n1cnnc1C(N)Cc1cc(F)cc(F)c1.Cc1ccccc1B(O)O.O=C(O)Cc1c[nH]c2ccc(O)cc12.[Br-].[CH2-]c1cc(F)cc(F)c1.[Mg+2]
• InChI: InChI=1S/C29H24F2N2O2S.C18H13F2NOS.C17H16F2N4.C13H13NO2S.C10H9NO3.C7H9BO2.C7H5F2.C6H6BrNO2S.C4H8O.CH4.BrH.Mg/c1-17-4-2-3-5-25(17)29-28(33-16-36-29)19(8-18-9-21(30)13-22(31)10-18)11-24(35)12-20-15-32-27-7-6-23(34)14-26(20)27;1-11-4-2-3-5-15(11)18-17(21-10-23-18)16(22)8-12-6-13(19)9-14(20)7-12;1-11-4-2-3-5-16(11)23-10-21-22-17(23)15(20)8-12-6-13(18)9-14(19)7-12;1-3-16-13(15)11-12(17-8-14-11)10-7-5-4-6-9(10)2;12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14;1-6-4-2-3-5-7(6)8(9)10;1-5-2-6(8)4-7(9)3-5;1-2-10-6(9)4-5(7)11-3-8-4;1-2-4-5-3-1;;;/h2-7,9-10,13-16,19,32,34H,8,11-12H2,1H3;2-7,9-10H,8H2,1H3;2-7,9-10,15H,8,20H2,1H3;4-8H,3H2,1-2H3;1-2,4-5,11-12H,3H2,(H,13,14);2-5,9-10H,1H3;2-4H,1H2;3H,2H2,1H3;1-4H2;1H4;1H;/q;;;;;;-1;;;;;+2/p-1
• InChIKey: WXVVZANZSVUGMV-UHFFFAOYSA-M
• XLogP: 21.79
• TPSA: 354.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2276.32
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide?

The IUPAC name of magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide (CID 158232794) is magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide.

What is the SMILES notation for magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide?

The canonical SMILES for magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide is C.C1CCOC1.CCOC(=O)c1ncsc1-c1ccccc1C.CCOC(=O)c1ncsc1Br.Cc1ccccc1-c1scnc1C(=O)Cc1cc(F)cc(F)c1.Cc1ccccc1-c1scnc1C(CC(=O)Cc1c[nH]c2ccc(O)cc12)Cc1cc(F)cc(F)c1.Cc1ccccc1-n1cnnc1C(N)Cc1cc(F)cc(F)c1.Cc1ccccc1B(O)O.O=C(O)Cc1c[nH]c2ccc(O)cc12.[Br-].[CH2-]c1cc(F)cc(F)c1.[Mg+2].

What is the InChIKey of magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide?

The InChIKey is WXVVZANZSVUGMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24F2N2O2S.C18H13F2NOS.C17H16F2N4.C13H13NO2S.C10H9NO3.C7H9BO2.C7H5F2.C6H6BrNO2S.C4H8O.CH4.BrH.Mg/c1-17-4-2-3-5-25(17)29-28(33-16-36-29)19(8-18-9-21(30)13-22(31)10-18)11-24(35)12-20-15-32-27-7-6-23(34)14-26(20)27;1-11-4-2-3-5-15(11)18-17(21-10-23-18)16(22)8-12-6-13(19)9-14(20)7-12;1-11-4-2-3-5-16(11)23-10-21-22-17(23)15(20)8-12-6-13(18)9-14(19)7-12;1-3-16-13(15)11-12(17-8-14-11)10-7-5-4-6-9(10)2;12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14;1-6-4-2-3-5-7(6)8(9)10;1-5-2-6(8)4-7(9)3-5;1-2-10-6(9)4-5(7)11-3-8-4;1-2-4-5-3-1;;;/h2-7,9-10,13-16,19,32,34H,8,11-12H2,1H3;2-7,9-10H,8H2,1H3;2-7,9-10,15H,8,20H2,1H3;4-8H,3H2,1-2H3;1-2,4-5,11-12H,3H2,(H,13,14);2-5,9-10H,1H3;2-4H,1H2;3H,2H2,1H3;1-4H2;1H4;1H;/q;;;;;;-1;;;;;+2/p-1.

What are the key properties of magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide?

magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide has a molecular weight of 2276.32 g/mol, XLogP of 21.79, 24 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;1,3-difluoro-5-methanidylbenzene;5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-[5-(2-methylphenyl)-1,3-thiazol-4-yl]pentan-2-one;2-(3,5-difluorophenyl)-1-[5-(2-methylphenyl)-1,3-thiazol-4-yl]ethanone;2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine;ethyl 5-bromo-1,3-thiazole-4-carboxylate;ethyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methane;(2-methylphenyl)boronic acid;oxolane;bromide is sourced from PubChem (CID 158232794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).