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

C29H27F3N6O7S — CID 157384054

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

methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 157384054) has the molecular formula C29H27F3N6O7S and a molecular weight of 660.63 g/mol. Its IUPAC name is methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• PubChem CID: 157384054
• Molecular Formula: C29H27F3N6O7S
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.16
• IUPAC Name: methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• SMILES: CCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C19H15F3N4O3S.C10H12N2O4/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(9-15(12)30-18)29-19(20,21)22;1-3-11-8-5-4-7(10(13)16-2)6-9(8)12(14)15/h4-9H,3H2,1-2H3,(H,23,24,25);4-6,11H,3H2,1-2H3
• InChIKey: BLFIGOKAHCXZME-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 159.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 157384054) is methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is CCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21.

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

The InChIKey is BLFIGOKAHCXZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3S.C10H12N2O4/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(9-15(12)30-18)29-19(20,21)22;1-3-11-8-5-4-7(10(13)16-2)6-9(8)12(14)15/h4-9H,3H2,1-2H3,(H,23,24,25);4-6,11H,3H2,1-2H3.

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

methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 660.63 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(ethylamino)-3-nitrobenzoate;methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 157384054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).