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

C20H14F5N5O3S — CID 69017513

IUPAC1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCN(C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)c1ccc(F)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H13F2N5OS.C2HF3O2/c1-25(16-5-2-10(19)6-12(16)20)18(26)22-11-3-4-13-14(7-11)24-17(23-13)15-8-27-9-21-15;3-2(4,5)1(6)7/h2-9H,1H3,(H,22,26)(H,23,24);(H,6,7)
InChIKeyQZLRJLHJOGEFDA-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.35
Rot. Bonds3

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

1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (PubChem CID 69017513) has the molecular formula C20H14F5N5O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
PubChem CID69017513
Molecular FormulaC20H14F5N5O3S
Molecular Weight499.42 g/mol
Exact Mass499.07
IUPAC Name1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCN(C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)c1ccc(F)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H13F2N5OS.C2HF3O2/c1-25(16-5-2-10(19)6-12(16)20)18(26)22-11-3-4-13-14(7-11)24-17(23-13)15-8-27-9-21-15;3-2(4,5)1(6)7/h2-9H,1H3,(H,22,26)(H,23,24);(H,6,7)
InChIKeyQZLRJLHJOGEFDA-UHFFFAOYSA-N
XLogP3.35
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cambendazole
CID 33309
1H-Benzimidazol-5-amine, 2-(4-thiazolyl)-
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CID 24513606
Carbamic acid, (2-(4-thiazolyl)-1H-benzimidazol-5-yl)-, ethyl ester
CID 326899
2-(benzimidazol-1-yl)-1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 117739704
N-(2-fluorophenyl)-2-[2-(4-thiazolyl)-1-benzimidazolyl]acetamide
CID 1266440
N-(2,5-difluorophenyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 5189629
2-anilino-N-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxamide
CID 168283844
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
CID 168288302
4-(5-Nitro-1H-benzo[d]imidazol-2-yl)thiazole
CID 11557818
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-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 71678806

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The IUPAC name of 1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (CID 69017513) is 1-(2,4-difluorophenyl)-1-methyl-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-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is CN(C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)c1ccc(F)cc1F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The InChIKey is QZLRJLHJOGEFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5OS.C2HF3O2/c1-25(16-5-2-10(19)6-12(16)20)18(26)22-11-3-4-13-14(7-11)24-17(23-13)15-8-27-9-21-15;3-2(4,5)1(6)7/h2-9H,1H3,(H,22,26)(H,23,24);(H,6,7).
What are the key properties of 1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate has a molecular weight of 499.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is sourced from PubChem (CID 69017513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).