1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate

C22H20F3N5O3S — CID 69017703

IUPAC1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19N5OS.C2HF3O2/c1-2-25(11-14-6-4-3-5-7-14)20(26)22-15-8-9-16-17(10-15)24-19(23-16)18-12-27-13-21-18;3-2(4,5)1(6)7/h3-10,12-13H,2,11H2,1H3,(H,22,26)(H,23,24);(H,6,7)
InChIKeyHJDGLLMPJZZOTB-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.46
Rot. Bonds5

About 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate

1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (PubChem CID 69017703) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
PubChem CID69017703
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19N5OS.C2HF3O2/c1-2-25(11-14-6-4-3-5-7-14)20(26)22-15-8-9-16-17(10-15)24-19(23-16)18-12-27-13-21-18;3-2(4,5)1(6)7/h3-10,12-13H,2,11H2,1H3,(H,22,26)(H,23,24);(H,6,7)
InChIKeyHJDGLLMPJZZOTB-UHFFFAOYSA-N
XLogP3.46
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cambendazole
CID 33309
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(6-methylpyridin-3-yl)ethanone
CID 117740323
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-4-carboxamide
CID 25190512
1H-Benzimidazol-5-amine, 2-(4-thiazolyl)-
CID 134912
2-(2-thiazol-4-ylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9400179
Carbamic acid, (2-(4-thiazolyl)-1H-benzimidazol-5-yl)-, ethyl ester
CID 326899
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3,3-difluoroindol-2-one
CID 89726634
N-[4-(propan-2-yl)phenyl]-2-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-1-yl]acetamide
CID 4084632
7,8-Difluoro-4-((2-(4-methylthiazol-5-yl)-1H-benzo[d]imidazol-1-yl)methyl)quinolin-2(1H)-one
CID 24782903
8-Fluoro-4-((2-(4-methylthiazol-5-yl)-1h-benzo[d]imidazol-1-yl)methyl)quinolin-2(1h)-one
CID 49836940
1-[2-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 71677963
1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one
CID 71677965

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The IUPAC name of 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (CID 69017703) is 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The canonical SMILES for 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is CCN(Cc1ccccc1)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The InChIKey is HJDGLLMPJZZOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS.C2HF3O2/c1-2-25(11-14-6-4-3-5-7-14)20(26)22-15-8-9-16-17(10-15)24-19(23-16)18-12-27-13-21-18;3-2(4,5)1(6)7/h3-10,12-13H,2,11H2,1H3,(H,22,26)(H,23,24);(H,6,7).
What are the key properties of 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate has a molecular weight of 491.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is sourced from PubChem (CID 69017703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).