3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide

C141H104F18N24O15S6+4 — CID 159260424

About 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide

3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide (PubChem CID 159260424) has the molecular formula C141H104F18N24O15S6+4 and a molecular weight of 2908.90 g/mol. Its IUPAC name is 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 159260424
• Molecular Formula: C141H104F18N24O15S6+4
• Molecular Weight: 2908.90 g/mol
• Exact Mass: 2906.61
• IUPAC Name: 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide
• SMILES: COC(=O)c1cc(C#N)cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.C[N+](C)(C)CCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2ccc[n+](O)c2)cs1.N#Cc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc([N+](=O)[O-])c1.N#Cc1cccc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)c1.N#Cc1cccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c1.NC(=O)c1cccc(-c2csc(Cc3cccc(C(F)(F)F)n3)n2)c1.O=C(O)c1cccc(Nc2nc(-c3ccc[n+](O)c3)cs2)c1.O[n+]1cccc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)c1
• InChI: InChI=1S/C22H25F3N4O2S.C19H12F3N3O2S.C18H11F3N2O.C17H9F3N4O2S.C17H12F3N3OS.C17H11N3O2S.C16H12F3N2O2.C15H11N3O3S/c1-29(2,3)12-6-10-20(30)28(18-9-4-8-17(13-18)22(23,24)25)21-26-19(15-32-21)16-7-5-11-27(31)14-16;1-27-17(26)13-6-11(9-23)5-12(7-13)16-10-28-18(25-16)24-15-4-2-3-14(8-15)19(20,21)22;19-18(20,21)15-6-2-3-12(8-15)9-17-23-11-16(24-17)14-5-1-4-13(7-14)10-22;18-17(19,20)12-2-1-3-13(7-12)22-16-23-15(9-27-16)11-4-10(8-21)5-14(6-11)24(25)26;18-17(19,20)14-6-2-5-12(22-14)8-15-23-13(9-25-15)10-3-1-4-11(7-10)16(21)24;18-9-11-3-1-4-12(7-11)15-10-23-17(20-15)19-14-6-2-5-13(8-14)16(21)22;17-16(18,19)13-5-1-3-11(7-13)8-15-20-9-14(23-15)12-4-2-6-21(22)10-12;19-14(20)10-3-1-5-12(7-10)16-15-17-13(9-22-15)11-4-2-6-18(21)8-11/h4-5,7-9,11,13-15,31H,6,10,12H2,1-3H3;2-8,10H,1H3,(H,24,25);1-8,11H,9H2;1-7,9H,(H,22,23);1-7,9H,8H2,(H2,21,24);1-8,10H,(H,19,20)(H,21,22);1-7,9-10,22H,8H2;1-9H,(H2-,16,17,19,20,21)/q+2;;;;;;+1;/p+1
• InChIKey: KWKZRVBIAGTVOD-UHFFFAOYSA-O
• XLogP: 34.20
• TPSA: 565.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2908.90
LogP ≤ 5	34.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', '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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide?

The IUPAC name of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide (CID 159260424) is 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide is COC(=O)c1cc(C#N)cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.C[N+](C)(C)CCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2ccc[n+](O)c2)cs1.N#Cc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc([N+](=O)[O-])c1.N#Cc1cccc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)c1.N#Cc1cccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c1.NC(=O)c1cccc(-c2csc(Cc3cccc(C(F)(F)F)n3)n2)c1.O=C(O)c1cccc(Nc2nc(-c3ccc[n+](O)c3)cs2)c1.O[n+]1cccc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)c1.

What is the InChIKey of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide?

The InChIKey is KWKZRVBIAGTVOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25F3N4O2S.C19H12F3N3O2S.C18H11F3N2O.C17H9F3N4O2S.C17H12F3N3OS.C17H11N3O2S.C16H12F3N2O2.C15H11N3O3S/c1-29(2,3)12-6-10-20(30)28(18-9-4-8-17(13-18)22(23,24)25)21-26-19(15-32-21)16-7-5-11-27(31)14-16;1-27-17(26)13-6-11(9-23)5-12(7-13)16-10-28-18(25-16)24-15-4-2-3-14(8-15)19(20,21)22;19-18(20,21)15-6-2-3-12(8-15)9-17-23-11-16(24-17)14-5-1-4-13(7-14)10-22;18-17(19,20)12-2-1-3-13(7-12)22-16-23-15(9-27-16)11-4-10(8-21)5-14(6-11)24(25)26;18-17(19,20)14-6-2-5-12(22-14)8-15-23-13(9-25-15)10-3-1-4-11(7-10)16(21)24;18-9-11-3-1-4-12(7-11)15-10-23-17(20-15)19-14-6-2-5-13(8-14)16(21)22;17-16(18,19)13-5-1-3-11(7-13)8-15-20-9-14(23-15)12-4-2-6-21(22)10-12;19-14(20)10-3-1-5-12(7-10)16-15-17-13(9-22-15)11-4-2-6-18(21)8-11/h4-5,7-9,11,13-15,31H,6,10,12H2,1-3H3;2-8,10H,1H3,(H,24,25);1-8,11H,9H2;1-7,9H,(H,22,23);1-7,9H,8H2,(H2,21,24);1-8,10H,(H,19,20)(H,21,22);1-7,9-10,22H,8H2;1-9H,(H2-,16,17,19,20,21)/q+2;;;;;;+1;/p+1.

What are the key properties of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide?

3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 2908.90 g/mol, XLogP of 34.20, 33 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;3-[[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;[4-[N-[4-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxobutyl]-trimethylazanium;5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;methyl 3-cyano-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoate;3-nitro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]benzonitrile;3-[2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 159260424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).