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

C27H23F3N6O7S — CID 161413986

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

methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 161413986) has the molecular formula C27H23F3N6O7S and a molecular weight of 632.58 g/mol. Its IUPAC name is methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• PubChem CID: 161413986
• Molecular Formula: C27H23F3N6O7S
• Molecular Weight: 632.58 g/mol
• Exact Mass: 632.13
• IUPAC Name: methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• SMILES: CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C18H13F3N4O3S.C9H10N2O4/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)29-17)28-18(19,20)21;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14/h3-8H,1-2H3,(H,22,23,24);3-5,10H,1-2H3
• InChIKey: VVVLGWJOORJQOG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 159.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	6.03
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-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?

The IUPAC name of methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 161413986) is methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.

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

The InChIKey is VVVLGWJOORJQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S.C9H10N2O4/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)29-17)28-18(19,20)21;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14/h3-8H,1-2H3,(H,22,23,24);3-5,10H,1-2H3.

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

methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 632.58 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 161413986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).