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

C19H13F3N4O3S — CID 67333416

IUPAC1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H13F3N4O3S/c1-25-13-7-6-11(16(27)28)10-12(13)24-17(25)26(18-23-8-9-30-18)14-4-2-3-5-15(14)29-19(20,21)22/h2-10H,1H3,(H,27,28)
InChIKeyLKMOICKBOVYTNV-UHFFFAOYSA-N
MW434.40 g/mol
LogP5.10
Rot. Bonds5

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

1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (PubChem CID 67333416) has the molecular formula C19H13F3N4O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
PubChem CID67333416
Molecular FormulaC19H13F3N4O3S
Molecular Weight434.40 g/mol
Exact Mass434.07
IUPAC Name1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H13F3N4O3S/c1-25-13-7-6-11(16(27)28)10-12(13)24-17(25)26(18-23-8-9-30-18)14-4-2-3-5-15(14)29-19(20,21)22/h2-10H,1H3,(H,27,28)
InChIKeyLKMOICKBOVYTNV-UHFFFAOYSA-N
XLogP5.10
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (CID 67333416) is 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is Cn1c(N(c2nccs2)c2ccccc2OC(F)(F)F)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The InChIKey is LKMOICKBOVYTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3S/c1-25-13-7-6-11(16(27)28)10-12(13)24-17(25)26(18-23-8-9-30-18)14-4-2-3-5-15(14)29-19(20,21)22/h2-10H,1H3,(H,27,28).
What are the key properties of 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid has a molecular weight of 434.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67333416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).