1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

C40H34F6N8O6S2 — CID 160526204

IUPAC1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.CC(C)Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/2C20H17F3N4O3S/c2*1-10(2)9-27-15-6-3-11(17(28)29)7-14(15)24-18(27)26-19-25-13-5-4-12(8-16(13)31-19)30-20(21,22)23/h2*3-8,10H,9H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyQUXRSNQATNVWMU-UHFFFAOYSA-N
MW900.88 g/mol
LogP11.28
Rot. Bonds12

About 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 160526204) has the molecular formula C40H34F6N8O6S2 and a molecular weight of 900.88 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID160526204
Molecular FormulaC40H34F6N8O6S2
Molecular Weight900.88 g/mol
Exact Mass900.19
IUPAC Name1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.CC(C)Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/2C20H17F3N4O3S/c2*1-10(2)9-27-15-6-3-11(17(28)29)7-14(15)24-18(27)26-19-25-13-5-4-12(8-16(13)31-19)30-20(21,22)23/h2*3-8,10H,9H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyQUXRSNQATNVWMU-UHFFFAOYSA-N
XLogP11.28
TPSA178.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.88
LogP ≤ 511.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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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
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-dimethylamino-pyrrolidin-1-yl)-2-oxo-ethyl]amide
CID 53343083
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-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 160526204) is 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is CC(C)Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.CC(C)Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is QUXRSNQATNVWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17F3N4O3S/c2*1-10(2)9-27-15-6-3-11(17(28)29)7-14(15)24-18(27)26-19-25-13-5-4-12(8-16(13)31-19)30-20(21,22)23/h2*3-8,10H,9H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 900.88 g/mol, XLogP of 11.28, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 160526204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).