methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium

C139H104F21N27O16S9+2 — CID 159760060

About methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium

methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium (PubChem CID 159760060) has the molecular formula C139H104F21N27O16S9+2 and a molecular weight of 3096.09 g/mol. Its IUPAC name is methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium.

Molecular Properties

• Compound Name: methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium
• PubChem CID: 159760060
• Molecular Formula: C139H104F21N27O16S9+2
• Molecular Weight: 3096.09 g/mol
• Exact Mass: 3093.53
• IUPAC Name: methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium
• SMILES: COC(=O)c1cncc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.C[n+]1cccc(-c2csc(N(C(=O)CCCC[N+](C)(C)C)c3cccc(C(F)(F)F)c3)n2)c1.N#Cc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.N#Cc1cccc(-c2csc(Cc3cncc(C(F)(F)F)c3)n2)c1.NC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.NC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(-c2csc(Cc3cncc(C(F)(F)F)c3)n2)c1.O=[N+]([O-])c1cccc(-c2csc(Nc3cccc(S(=O)(=O)O)c3)n2)c1
• InChI: InChI=1S/C24H29F3N4OS.C18H13F3N2O2S.C17H11F3N4O3S.C17H10F3N3S.C16H11F3N4O2S.C16H9F3N4OS.C16H10F3N3O2S.C15H11N3O5S2/c1-29-13-8-9-18(16-29)21-17-33-23(28-21)30(22(32)12-5-6-14-31(2,3)4)20-11-7-10-19(15-20)24(25,26)27;1-25-17(24)13-7-12(8-22-9-13)15-10-26-16(23-15)6-11-3-2-4-14(5-11)18(19,20)21;18-17(19,20)11-2-1-3-12(7-11)22-16-23-14(8-28-16)9-4-10(15(21)25)6-13(5-9)24(26)27;18-17(19,20)14-5-12(8-22-9-14)6-16-23-15(10-24-16)13-3-1-2-11(4-13)7-21;17-16(18,19)11-2-1-3-12(5-11)21-15-22-13(8-26-15)9-4-10(14(20)24)7-23(25)6-9;17-16(18,19)12-2-1-3-13(5-12)21-15-22-14(9-25-15)11-4-10(6-20)7-23(24)8-11;17-16(18,19)12-4-10(7-20-8-12)5-15-21-14(9-25-15)11-2-1-3-13(6-11)22(23)24;19-18(20)12-5-1-3-10(7-12)14-9-24-15(17-14)16-11-4-2-6-13(8-11)25(21,22)23/h7-11,13,15-17H,5-6,12,14H2,1-4H3;2-5,7-10H,6H2,1H3;1-8H,(H2,21,25)(H,22,23);1-5,8-10H,6H2;1-8H,(H2,20,24)(H,21,22);1-5,7-9H,(H,21,22);1-4,6-9H,5H2;1-9H,(H,16,17)(H,21,22,23)/q+2
• InChIKey: QSIHRRLNRFPUNE-UHFFFAOYSA-N
• XLogP: 34.88
• TPSA: 611.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3096.09
LogP ≤ 5	34.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium?

The IUPAC name of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium (CID 159760060) is methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium.

What is the SMILES notation for methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium?

The canonical SMILES for methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium is COC(=O)c1cncc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.C[n+]1cccc(-c2csc(N(C(=O)CCCC[N+](C)(C)C)c3cccc(C(F)(F)F)c3)n2)c1.N#Cc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.N#Cc1cccc(-c2csc(Cc3cncc(C(F)(F)F)c3)n2)c1.NC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.NC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(-c2csc(Cc3cncc(C(F)(F)F)c3)n2)c1.O=[N+]([O-])c1cccc(-c2csc(Nc3cccc(S(=O)(=O)O)c3)n2)c1.

What is the InChIKey of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium?

The InChIKey is QSIHRRLNRFPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4OS.C18H13F3N2O2S.C17H11F3N4O3S.C17H10F3N3S.C16H11F3N4O2S.C16H9F3N4OS.C16H10F3N3O2S.C15H11N3O5S2/c1-29-13-8-9-18(16-29)21-17-33-23(28-21)30(22(32)12-5-6-14-31(2,3)4)20-11-7-10-19(15-20)24(25,26)27;1-25-17(24)13-7-12(8-22-9-13)15-10-26-16(23-15)6-11-3-2-4-14(5-11)18(19,20)21;18-17(19,20)11-2-1-3-12(7-11)22-16-23-14(8-28-16)9-4-10(15(21)25)6-13(5-9)24(26)27;18-17(19,20)14-5-12(8-22-9-14)6-16-23-15(10-24-16)13-3-1-2-11(4-13)7-21;17-16(18,19)11-2-1-3-12(5-11)21-15-22-13(8-26-15)9-4-10(14(20)24)7-23(25)6-9;17-16(18,19)12-2-1-3-13(5-12)21-15-22-14(9-25-15)11-4-10(6-20)7-23(24)8-11;17-16(18,19)12-4-10(7-20-8-12)5-15-21-14(9-25-15)11-2-1-3-13(6-11)22(23)24;19-18(20)12-5-1-3-10(7-12)14-9-24-15(17-14)16-11-4-2-6-13(8-11)25(21,22)23/h7-11,13,15-17H,5-6,12,14H2,1-4H3;2-5,7-10H,6H2,1H3;1-8H,(H2,21,25)(H,22,23);1-5,8-10H,6H2;1-8H,(H2,20,24)(H,21,22);1-5,7-9H,(H,21,22);1-4,6-9H,5H2;1-9H,(H,16,17)(H,21,22,23)/q+2;;;;;;;.

What are the key properties of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium?

methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium has a molecular weight of 3096.09 g/mol, XLogP of 34.88, 36 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate;3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid;4-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzamide;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carbonitrile;1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide;3-[2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-4-yl]benzonitrile;trimethyl-[5-[N-[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-5-oxopentyl]azanium is sourced from PubChem (CID 159760060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).