sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide

C91H73F16MnN14NaO19S4 — CID 159826137

About sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide

sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide (PubChem CID 159826137) has the molecular formula C91H73F16MnN14NaO19S4 and a molecular weight of 2176.83 g/mol. Its IUPAC name is sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide.

Molecular Properties

• Compound Name: sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide
• PubChem CID: 159826137
• Molecular Formula: C91H73F16MnN14NaO19S4
• Molecular Weight: 2176.83 g/mol
• Exact Mass: 2175.31
• IUPAC Name: sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide
• SMILES: C.C1CCNC1.CC(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(F)c1.O=Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(F)c1.O=[Mn]=O.O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CN3CCCC3)cc2F)no1.O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CO)cc2F)no1.[Na+].[OH-]
• InChI: InChI=1S/C24H20F4N4O3S.C22H15F4N3O5S.C20H13F4N3O4S.C20H11F4N3O4S.C4H9N.CH4.Mn.Na.H2O.2O/c25-18-11-16(7-8-17(18)21-30-23(33)35-31-21)34-13-20-19(12-32-9-1-2-10-32)29-22(36-20)14-3-5-15(6-4-14)24(26,27)28;1-11(30)32-9-17-18(35-20(27-17)12-2-4-13(5-3-12)22(24,25)26)10-33-14-6-7-15(16(23)8-14)19-28-21(31)34-29-19;2*21-14-7-12(5-6-13(14)17-26-19(29)31-27-17)30-9-16-15(8-28)25-18(32-16)10-1-3-11(4-2-10)20(22,23)24;1-2-4-5-3-1;;;;;;/h3-8,11H,1-2,9-10,12-13H2,(H,30,31,33);2-8H,9-10H2,1H3,(H,28,29,31);1-7,28H,8-9H2,(H,26,27,29);1-8H,9H2,(H,26,27,29);5H,1-4H2;1H4;;;1H2;;/q;;;;;;;+1;;;/p-1
• InChIKey: BTGMSPMVAZQMOF-UHFFFAOYSA-M
• XLogP: 17.12
• TPSA: 467.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.83
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide?

The IUPAC name of sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide (CID 159826137) is sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide.

What is the SMILES notation for sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide?

The canonical SMILES for sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide is C.C1CCNC1.CC(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(F)c1.O=Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(F)c1.O=[Mn]=O.O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CN3CCCC3)cc2F)no1.O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CO)cc2F)no1.[Na+].[OH-].

What is the InChIKey of sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide?

The InChIKey is BTGMSPMVAZQMOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20F4N4O3S.C22H15F4N3O5S.C20H13F4N3O4S.C20H11F4N3O4S.C4H9N.CH4.Mn.Na.H2O.2O/c25-18-11-16(7-8-17(18)21-30-23(33)35-31-21)34-13-20-19(12-32-9-1-2-10-32)29-22(36-20)14-3-5-15(6-4-14)24(26,27)28;1-11(30)32-9-17-18(35-20(27-17)12-2-4-13(5-3-12)22(24,25)26)10-33-14-6-7-15(16(23)8-14)19-28-21(31)34-29-19;2*21-14-7-12(5-6-13(14)17-26-19(29)31-27-17)30-9-16-15(8-28)25-18(32-16)10-1-3-11(4-2-10)20(22,23)24;1-2-4-5-3-1;;;;;;/h3-8,11H,1-2,9-10,12-13H2,(H,30,31,33);2-8H,9-10H2,1H3,(H,28,29,31);1-7,28H,8-9H2,(H,26,27,29);1-8H,9H2,(H,26,27,29);5H,1-4H2;1H4;;;1H2;;/q;;;;;;;+1;;;/p-1.

What are the key properties of sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide?

sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide has a molecular weight of 2176.83 g/mol, XLogP of 17.12, 26 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;dioxomanganese;3-[2-fluoro-4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;[5-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl acetate;3-[2-fluoro-4-[[4-(pyrrolidin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;methane;pyrrolidine;hydroxide is sourced from PubChem (CID 159826137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).