1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

C21H17F3N4O4S — CID 67333490

IUPAC1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H17F3N4O4S/c1-31-10-9-27-15-7-6-13(18(29)30)12-14(15)26-19(27)28(20-25-8-11-33-20)16-4-2-3-5-17(16)32-21(22,23)24/h2-8,11-12H,9-10H2,1H3,(H,29,30)
InChIKeyLFXOFPAFONLNBR-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.21
Rot. Bonds8

About 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (PubChem CID 67333490) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
PubChem CID67333490
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H17F3N4O4S/c1-31-10-9-27-15-7-6-13(18(29)30)12-14(15)26-19(27)28(20-25-8-11-33-20)16-4-2-3-5-17(16)32-21(22,23)24/h2-8,11-12H,9-10H2,1H3,(H,29,30)
InChIKeyLFXOFPAFONLNBR-UHFFFAOYSA-N
XLogP5.21
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (CID 67333490) is 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is COCCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The InChIKey is LFXOFPAFONLNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c1-31-10-9-27-15-7-6-13(18(29)30)12-14(15)26-19(27)28(20-25-8-11-33-20)16-4-2-3-5-17(16)32-21(22,23)24/h2-8,11-12H,9-10H2,1H3,(H,29,30).
What are the key properties of 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67333490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).