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

C20H15F3N4O3S — CID 67332518

IUPAC1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H15F3N4O3S/c1-2-26-14-8-7-12(17(28)29)11-13(14)25-18(26)27(19-24-9-10-31-19)15-5-3-4-6-16(15)30-20(21,22)23/h3-11H,2H2,1H3,(H,28,29)
InChIKeyMGSIVXKJQVMQPS-UHFFFAOYSA-N
MW448.43 g/mol
LogP5.58
Rot. Bonds6

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

1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (PubChem CID 67332518) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
PubChem CID67332518
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H15F3N4O3S/c1-2-26-14-8-7-12(17(28)29)11-13(14)25-18(26)27(19-24-9-10-31-19)15-5-3-4-6-16(15)30-20(21,22)23/h3-11H,2H2,1H3,(H,28,29)
InChIKeyMGSIVXKJQVMQPS-UHFFFAOYSA-N
XLogP5.58
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (CID 67332518) is 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is CCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The InChIKey is MGSIVXKJQVMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-2-26-14-8-7-12(17(28)29)11-13(14)25-18(26)27(19-24-9-10-31-19)15-5-3-4-6-16(15)30-20(21,22)23/h3-11H,2H2,1H3,(H,28,29).
What are the key properties of 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67332518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).