methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

C24H20F3N3O2S — CID 45272152

IUPACmethyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O2S/c1-32-22(31)15-7-12-21-20(13-15)29-23(28-17-8-10-18(33-2)11-9-17)30(21)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyCJDPIIDPHBOQDC-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.36
Rot. Bonds6

About methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 45272152) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
PubChem CID45272152
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Namemethyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O2S/c1-32-22(31)15-7-12-21-20(13-15)29-23(28-17-8-10-18(33-2)11-9-17)30(21)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyCJDPIIDPHBOQDC-UHFFFAOYSA-N
XLogP6.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Brd4770
CID 72193870
2-((4-(Methylthio)phenyl)amino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxamide
CID 45267853
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
Methyl 1-methyl-2-(trifluoromethyl)-1H-benzo[d]imidazole-5-carboxylate
CID 60144428
2-(4-(methylsulfonyl)phenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxamide
CID 25165474
4-[2-(5,6-Dimethyl-benzoimidazol-1-yl)-acetylamino]-benzoic acid ethyl ester
CID 1147047
3-benzyl-5-(ethoxycarbonyl)-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium perchlorate
CID 2876122
Ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4035286
6-Ethoxycarbonyl-1,3-diethyl-2-[2-(methyl-phenyl-amino)-vinyl]-3H-benzoimidazol-1-ium
CID 5719373
methyl 4-{[(1H-naphtho[2,3-d]imidazol-2-ylsulfanyl)acetyl]amino}benzoate
CID 15991465
6-Ethoxycarbonyl-1,3-diethyl-2-(2-phenylamino-vinyl)-3H-benzoimidazol-1-ium
CID 11957306

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (CID 45272152) is methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is CJDPIIDPHBOQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-32-22(31)15-7-12-21-20(13-15)29-23(28-17-8-10-18(33-2)11-9-17)30(21)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,29).
What are the key properties of methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 45272152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).