1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

C30H29F3N6O9S — CID 162189662

IUPAC1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H15F3N4O4S.C11H14N2O5/c1-29-7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)31-18)30-19(20,21)22;1-17-6-5-12-9-4-3-8(11(14)18-2)7-10(9)13(15)16/h2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7,12H,5-6H2,1-2H3
InChIKeyZQCZXPZPOZKQHZ-UHFFFAOYSA-N
MW706.66 g/mol
LogP6.07
Rot. Bonds13

About 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (PubChem CID 162189662) has the molecular formula C30H29F3N6O9S and a molecular weight of 706.66 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
PubChem CID162189662
Molecular FormulaC30H29F3N6O9S
Molecular Weight706.66 g/mol
Exact Mass706.17
IUPAC Name1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H15F3N4O4S.C11H14N2O5/c1-29-7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)31-18)30-19(20,21)22;1-17-6-5-12-9-4-3-8(11(14)18-2)7-10(9)13(15)16/h2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7,12H,5-6H2,1-2H3
InChIKeyZQCZXPZPOZKQHZ-UHFFFAOYSA-N
XLogP6.07
TPSA189.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.66
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl amide
CID 77106020
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide
CID 86656778
US20240051952, Example 2e
CID 155083569
US20240051952, Example 3e
CID 155083700
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-dimethylamino-acetylamino)-ethyl]-amide
CID 53356229
N,N-bis(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356234
N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356332
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 53356333
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]amide
CID 53356334
1-Isobutyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methylamide
CID 53356335
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzo-imidazole-5-carboxylic acid (2-methoxy-ethyl)-amide
CID 57412069
5-[4-[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutoxy]pentan-2-one
CID 58397380

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The IUPAC name of 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (CID 162189662) is 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.
What is the SMILES notation for 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The canonical SMILES for 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is COCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The InChIKey is ZQCZXPZPOZKQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4S.C11H14N2O5/c1-29-7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)31-18)30-19(20,21)22;1-17-6-5-12-9-4-3-8(11(14)18-2)7-10(9)13(15)16/h2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate has a molecular weight of 706.66 g/mol, XLogP of 6.07, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is sourced from PubChem (CID 162189662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).