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

C21H18F3N5O3S — CID 69018330

IUPAC1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCc1cccc(N(C)C(=O)Nc2ccc3[nH+]c(-c4cscn4)[nH]c3c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H17N5OS.C2HF3O2/c1-12-4-3-5-14(8-12)24(2)19(25)21-13-6-7-15-16(9-13)23-18(22-15)17-10-26-11-20-17;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,21,25)(H,22,23);(H,6,7)
InChIKeyUSKXZTIGBCAJJU-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.38
Rot. Bonds3

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

1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (PubChem CID 69018330) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
PubChem CID69018330
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCc1cccc(N(C)C(=O)Nc2ccc3[nH+]c(-c4cscn4)[nH]c3c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H17N5OS.C2HF3O2/c1-12-4-3-5-14(8-12)24(2)19(25)21-13-6-7-15-16(9-13)23-18(22-15)17-10-26-11-20-17;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,21,25)(H,22,23);(H,6,7)
InChIKeyUSKXZTIGBCAJJU-UHFFFAOYSA-N
XLogP3.38
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cambendazole
CID 33309
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
7,8-Difluoro-4-((2-(4-methylthiazol-5-yl)-1H-benzo[d]imidazol-1-yl)methyl)quinolin-2(1H)-one
CID 24782903
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
1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 71678123
2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile
CID 71678296
US10202370, Example 024
CID 90466088
US10202370, Example 033
CID 90466379
US10202370, Example 045
CID 90466662
US10202370, Example 049
CID 90466814

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (CID 69018330) is 1-methyl-1-(3-methylphenyl)-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-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is Cc1cccc(N(C)C(=O)Nc2ccc3[nH+]c(-c4cscn4)[nH]c3c2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The InChIKey is USKXZTIGBCAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS.C2HF3O2/c1-12-4-3-5-14(8-12)24(2)19(25)21-13-6-7-15-16(9-13)23-18(22-15)17-10-26-11-20-17;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,21,25)(H,22,23);(H,6,7).
What are the key properties of 1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate has a molecular weight of 477.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is sourced from PubChem (CID 69018330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).