6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid

C125H130N12O18S — CID 162079791

About 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid

6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid (PubChem CID 162079791) has the molecular formula C125H130N12O18S and a molecular weight of 2120.55 g/mol. Its IUPAC name is 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid.

Molecular Properties

• Compound Name: 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid
• PubChem CID: 162079791
• Molecular Formula: C125H130N12O18S
• Molecular Weight: 2120.55 g/mol
• Exact Mass: 2118.93
• IUPAC Name: 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid
• SMILES: CCN(CC)c1ccc(-c2[nH]c(-c3cc(OC)c(O)c(OC)c3)nc2-c2ccc(N(CC)CCC(=O)O)cc2)cc1.CCN(CC)c1ccc(-c2nc(-c3cc(C)c(O)c(C)c3C(=O)O)sc2-c2ccc(N(CC)CC)cc2)cc1.CCc1nc(-c2cc(-c3cccc(C(=O)O)c3)c(O)c(-c3cccc(C(=O)O)c3)c2)n(C)c1-c1ccc(N(CC)CC)cc1.Cc1cc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)cc(C)c1O
• InChI: InChI=1S/C36H35N3O5.C32H38N4O5.C32H37N3O3S.C25H20N2O5/c1-5-31-32(22-14-16-28(17-15-22)39(6-2)7-3)38(4)34(37-31)27-20-29(23-10-8-12-25(18-23)35(41)42)33(40)30(21-27)24-11-9-13-26(19-24)36(43)44;1-6-35(7-2)24-13-9-21(10-14-24)29-30(22-11-15-25(16-12-22)36(8-3)18-17-28(37)38)34-32(33-29)23-19-26(40-4)31(39)27(20-23)41-5;1-7-34(8-2)24-15-11-22(12-16-24)28-30(23-13-17-25(18-14-23)35(9-3)10-4)39-31(33-28)26-19-20(5)29(36)21(6)27(26)32(37)38;1-13-11-19(12-14(2)22(13)28)23-26-20(15-3-7-17(8-4-15)24(29)30)21(27-23)16-5-9-18(10-6-16)25(31)32/h8-21,40H,5-7H2,1-4H3,(H,41,42)(H,43,44);9-16,19-20,39H,6-8,17-18H2,1-5H3,(H,33,34)(H,37,38);11-19,36H,7-10H2,1-6H3,(H,37,38);3-12,28H,1-2H3,(H,26,27)(H,29,30)(H,31,32)
• InChIKey: ZCELMOFQXMPZEO-UHFFFAOYSA-N
• XLogP: 26.87
• TPSA: 427.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.55
LogP ≤ 5	26.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

The IUPAC name of 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid (CID 162079791) is 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid.

What is the SMILES notation for 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

The canonical SMILES for 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid is CCN(CC)c1ccc(-c2[nH]c(-c3cc(OC)c(O)c(OC)c3)nc2-c2ccc(N(CC)CCC(=O)O)cc2)cc1.CCN(CC)c1ccc(-c2nc(-c3cc(C)c(O)c(C)c3C(=O)O)sc2-c2ccc(N(CC)CC)cc2)cc1.CCc1nc(-c2cc(-c3cccc(C(=O)O)c3)c(O)c(-c3cccc(C(=O)O)c3)c2)n(C)c1-c1ccc(N(CC)CC)cc1.Cc1cc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)cc(C)c1O.

What is the InChIKey of 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

The InChIKey is ZCELMOFQXMPZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O5.C32H38N4O5.C32H37N3O3S.C25H20N2O5/c1-5-31-32(22-14-16-28(17-15-22)39(6-2)7-3)38(4)34(37-31)27-20-29(23-10-8-12-25(18-23)35(41)42)33(40)30(21-27)24-11-9-13-26(19-24)36(43)44;1-6-35(7-2)24-13-9-21(10-14-24)29-30(22-11-15-25(16-12-22)36(8-3)18-17-28(37)38)34-32(33-29)23-19-26(40-4)31(39)27(20-23)41-5;1-7-34(8-2)24-15-11-22(12-16-24)28-30(23-13-17-25(18-14-23)35(9-3)10-4)39-31(33-28)26-19-20(5)29(36)21(6)27(26)32(37)38;1-13-11-19(12-14(2)22(13)28)23-26-20(15-3-7-17(8-4-15)24(29)30)21(27-23)16-5-9-18(10-6-16)25(31)32/h8-21,40H,5-7H2,1-4H3,(H,41,42)(H,43,44);9-16,19-20,39H,6-8,17-18H2,1-5H3,(H,33,34)(H,37,38);11-19,36H,7-10H2,1-6H3,(H,37,38);3-12,28H,1-2H3,(H,26,27)(H,29,30)(H,31,32).

What are the key properties of 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid?

6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid has a molecular weight of 2120.55 g/mol, XLogP of 26.87, 38 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,5-bis[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-2,4-dimethylbenzoic acid;3-[3-(3-carboxyphenyl)-5-[5-[4-(diethylamino)phenyl]-4-ethyl-1-methylimidazol-2-yl]-2-hydroxyphenyl]benzoic acid;4-[4-(4-carboxyphenyl)-2-(4-hydroxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]benzoic acid;3-[4-[5-[4-(diethylamino)phenyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1H-imidazol-4-yl]-N-ethylanilino]propanoic acid is sourced from PubChem (CID 162079791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).