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

C23H22F3N5O3S — CID 69017722

IUPAC1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCCN(Cc1cccc(C)c1)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H21N5OS.C2HF3O2/c1-3-26(11-15-6-4-5-14(2)9-15)21(27)23-16-7-8-17-18(10-16)25-20(24-17)19-12-28-13-22-19;3-2(4,5)1(6)7/h4-10,12-13H,3,11H2,1-2H3,(H,23,27)(H,24,25);(H,6,7)
InChIKeyJIDVPDZQIUPRMQ-UHFFFAOYSA-N
MW505.52 g/mol
LogP3.77
Rot. Bonds5

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

1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (PubChem CID 69017722) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
PubChem CID69017722
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC Name1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
SMILESCCN(Cc1cccc(C)c1)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H21N5OS.C2HF3O2/c1-3-26(11-15-6-4-5-14(2)9-15)21(27)23-16-7-8-17-18(10-16)25-20(24-17)19-12-28-13-22-19;3-2(4,5)1(6)7/h4-10,12-13H,3,11H2,1-2H3,(H,23,27)(H,24,25);(H,6,7)
InChIKeyJIDVPDZQIUPRMQ-UHFFFAOYSA-N
XLogP3.77
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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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
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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
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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
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US10202370, Example 020
CID 90466086

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The IUPAC name of 1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate (CID 69017722) is 1-ethyl-1-[(3-methylphenyl)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-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The canonical SMILES for 1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is CCN(Cc1cccc(C)c1)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
The InChIKey is JIDVPDZQIUPRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS.C2HF3O2/c1-3-26(11-15-6-4-5-14(2)9-15)21(27)23-16-7-8-17-18(10-16)25-20(24-17)19-12-28-13-22-19;3-2(4,5)1(6)7/h4-10,12-13H,3,11H2,1-2H3,(H,23,27)(H,24,25);(H,6,7).
What are the key properties of 1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate?
1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate has a molecular weight of 505.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate is sourced from PubChem (CID 69017722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).