methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate

C35H41F3N8O7S — CID 158559557

About methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate

methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 158559557) has the molecular formula C35H41F3N8O7S and a molecular weight of 774.82 g/mol. Its IUPAC name is methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• PubChem CID: 158559557
• Molecular Formula: C35H41F3N8O7S
• Molecular Weight: 774.82 g/mol
• Exact Mass: 774.28
• IUPAC Name: methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• SMILES: CCN(CC)c1cc(NC)c([N+](=O)[O-])cc1C(=O)OC.CCN(CC)c1cc2c(cc1C(=O)OC)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C22H22F3N5O3S.C13H19N3O4/c1-5-30(6-2)16-11-17-15(10-13(16)19(31)32-4)26-20(29(17)3)28-21-27-14-8-7-12(9-18(14)34-21)33-22(23,24)25;1-5-15(6-2)11-8-10(14-3)12(16(18)19)7-9(11)13(17)20-4/h7-11H,5-6H2,1-4H3,(H,26,27,28);7-8,14H,5-6H2,1-4H3
• InChIKey: HQSCBWHEXCMIGF-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 166.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.82
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 158559557) is methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is CCN(CC)c1cc(NC)c([N+](=O)[O-])cc1C(=O)OC.CCN(CC)c1cc2c(cc1C(=O)OC)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.

What is the InChIKey of methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?

The InChIKey is HQSCBWHEXCMIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S.C13H19N3O4/c1-5-30(6-2)16-11-17-15(10-13(16)19(31)32-4)26-20(29(17)3)28-21-27-14-8-7-12(9-18(14)34-21)33-22(23,24)25;1-5-15(6-2)11-8-10(14-3)12(16(18)19)7-9(11)13(17)20-4/h7-11H,5-6H2,1-4H3,(H,26,27,28);7-8,14H,5-6H2,1-4H3.

What are the key properties of methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?

methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 774.82 g/mol, XLogP of 7.73, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 158559557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).