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

C28H23ClF3N5O7S — CID 161412844

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

methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 161412844) has the molecular formula C28H23ClF3N5O7S and a molecular weight of 666.03 g/mol. Its IUPAC name is methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• PubChem CID: 161412844
• Molecular Formula: C28H23ClF3N5O7S
• Molecular Weight: 666.03 g/mol
• Exact Mass: 665.10
• IUPAC Name: methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C(C)C
• InChI: InChI=1S/C20H17F3N4O3S.C8H6ClNO4/c1-10(2)27-15-7-4-11(17(28)29-3)8-14(15)24-18(27)26-19-25-13-6-5-12(9-16(13)31-19)30-20(21,22)23;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h4-10H,1-3H3,(H,24,25,26);2-4H,1H3
• InChIKey: VVRYDGLHOMQZEI-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 147.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.03
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 161412844) is methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C(C)C.

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

The InChIKey is VVRYDGLHOMQZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S.C8H6ClNO4/c1-10(2)27-15-7-4-11(17(28)29-3)8-14(15)24-18(27)26-19-25-13-6-5-12(9-16(13)31-19)30-20(21,22)23;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h4-10H,1-3H3,(H,24,25,26);2-4H,1H3.

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

methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 666.03 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 161412844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).